Command line
python /home/saxelrod/Repo/projects/chemprop/chemprop/train.py --config_path /home/saxelrod/chemprop_cov_2/models/cp3d_ndu_single_feats_mpnn_from_prc-auc/config.json --data_path /home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv --dataset_type classification
Args
{'activation': 'ReLU',
 'aggregation': 'mean',
 'aggregation_norm': 100,
 'atom_descriptors': None,
 'atom_descriptors_path': None,
 'atom_descriptors_size': 0,
 'atom_features_size': 0,
 'atom_messages': False,
 'batch_size': 50,
 'bias': False,
 'cache_cutoff': 10000,
 'checkpoint_dir': None,
 'checkpoint_path': None,
 'checkpoint_paths': None,
 'class_balance': True,
 'config_path': '/home/saxelrod/chemprop_cov_2/models/cp3d_ndu_single_feats_mpnn_from_prc-auc/config.json',
 'crossval_index_dir': None,
 'crossval_index_file': None,
 'crossval_index_sets': None,
 'cuda': True,
 'data_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/train_full.csv',
 'dataset_type': 'classification',
 'depth': 5,
 'device': device(type='cuda', index=0),
 'dropout': 0.25,
 'ensemble_size': 1,
 'epochs': 300,
 'extra_metrics': [],
 'features_generator': None,
 'features_only': False,
 'features_path': ['/home/saxelrod/chemprop_cov_2/features/cp3d_ndu_single/train_prc-auc.npz'],
 'features_scaling': False,
 'features_size': None,
 'ffn_hidden_size': 1400,
 'ffn_num_layers': 2,
 'final_lr': 0.0001,
 'folds_file': None,
 'gpu': 0,
 'grad_clip': None,
 'hidden_size': 1400,
 'ignore_columns': None,
 'init_lr': 0.0001,
 'log_frequency': 10,
 'max_data_size': None,
 'max_lr': 0.001,
 'metric': 'prc-auc',
 'metrics': ['prc-auc'],
 'minimize_score': False,
 'mpn_shared': False,
 'multiclass_num_classes': 3,
 'no_cache_mol': False,
 'no_cuda': False,
 'no_features_scaling': True,
 'num_folds': 10,
 'num_lrs': 1,
 'num_tasks': 1,
 'num_workers': 8,
 'number_of_molecules': 1,
 'pytorch_seed': 0,
 'quiet': True,
 'save_dir': '/home/saxelrod/chemprop_cov_2/models/cp3d_ndu_single_feats_mpnn_from_prc-auc',
 'save_preds': False,
 'save_smiles_splits': False,
 'seed': 0,
 'separate_test_features_path': ['/home/saxelrod/chemprop_cov_2/features/cp3d_ndu_single/test_prc-auc.npz'],
 'separate_test_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/test_full.csv',
 'separate_val_features_path': ['/home/saxelrod/chemprop_cov_2/features/cp3d_ndu_single/val_prc-auc.npz'],
 'separate_val_path': '/home/saxelrod/chemprop_cov_2/scaffold_split/val_full.csv',
 'show_individual_scores': False,
 'smiles_columns': [None],
 'split_sizes': (0.8, 0.1, 0.1),
 'split_type': 'random',
 'target_columns': None,
 'task_names': ['sars_cov_two_cl_protease_active'],
 'test': False,
 'test_fold_index': None,
 'train_data_size': None,
 'undirected': False,
 'use_input_features': True,
 'val_fold_index': None,
 'warmup_epochs': 2.0}
Loading data
Number of tasks = 1
Fold 0
Splitting data with seed 0
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.25, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1400, bias=False)
        (W_h): Linear(in_features=1400, out_features=1400, bias=False)
        (W_o): Linear(in_features=1533, out_features=1400, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.25, inplace=False)
    (1): Linear(in_features=1700, out_features=1400, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.25, inplace=False)
    (4): Linear(in_features=1400, out_features=1, bias=True)
  )
)
Number of parameters = 6,696,201
Moving model to cuda
Epoch 0
Validation prc-auc = 0.538909
Epoch 1
Validation prc-auc = 0.491850
Epoch 2
Validation prc-auc = 0.443656
Epoch 3
Validation prc-auc = 0.436328
Epoch 4
Loss = 7.6371e-01, PNorm = 68.3971, GNorm = 8.9845, lr_0 = 6.5000e-04
Validation prc-auc = 0.469736
Epoch 5
Validation prc-auc = 0.471020
Epoch 6
Validation prc-auc = 0.450521
Epoch 7
Validation prc-auc = 0.493090
Epoch 8
Validation prc-auc = 0.499557
Epoch 9
Loss = 5.1241e-01, PNorm = 68.6002, GNorm = 2.5352, lr_0 = 9.9743e-04
Validation prc-auc = 0.424904
Epoch 10
Validation prc-auc = 0.407528
Epoch 11
Validation prc-auc = 0.409966
Epoch 12
Validation prc-auc = 0.449820
Epoch 13
Validation prc-auc = 0.435310
Epoch 14
Loss = 3.8047e-01, PNorm = 68.8166, GNorm = 3.0908, lr_0 = 9.8890e-04
Validation prc-auc = 0.377591
Epoch 15
Validation prc-auc = 0.380740
Epoch 16
Validation prc-auc = 0.385342
Epoch 17
Validation prc-auc = 0.425529
Epoch 18
Validation prc-auc = 0.430422
Epoch 19
Loss = 2.6220e-01, PNorm = 68.9566, GNorm = 1.7492, lr_0 = 9.8045e-04
Validation prc-auc = 0.438036
Epoch 20
Validation prc-auc = 0.415046
Epoch 21
Validation prc-auc = 0.414728
Epoch 22
Validation prc-auc = 0.407830
Epoch 23
Validation prc-auc = 0.334766
Epoch 24
Loss = 2.6509e-01, PNorm = 69.0494, GNorm = 1.2795, lr_0 = 9.7207e-04
Validation prc-auc = 0.315558
Epoch 25
Validation prc-auc = 0.297257
Epoch 26
Validation prc-auc = 0.373668
Epoch 27
Validation prc-auc = 0.386140
Epoch 28
Validation prc-auc = 0.391236
Epoch 29
Loss = 2.5094e-01, PNorm = 69.1317, GNorm = 1.5897, lr_0 = 9.6376e-04
Validation prc-auc = 0.379292
Epoch 30
Validation prc-auc = 0.419688
Epoch 31
Validation prc-auc = 0.418799
Epoch 32
Validation prc-auc = 0.395827
Epoch 33
Validation prc-auc = 0.383686
Epoch 34
Loss = 2.2325e-01, PNorm = 69.2265, GNorm = 1.6934, lr_0 = 9.5552e-04
Validation prc-auc = 0.374918
Epoch 35
Validation prc-auc = 0.402648
Epoch 36
Validation prc-auc = 0.414831
Epoch 37
Validation prc-auc = 0.406340
Epoch 38
Validation prc-auc = 0.385067
Epoch 39
Loss = 2.0713e-01, PNorm = 69.3121, GNorm = 1.5647, lr_0 = 9.4735e-04
Validation prc-auc = 0.381332
Epoch 40
Validation prc-auc = 0.381350
Epoch 41
Validation prc-auc = 0.387653
Epoch 42
Validation prc-auc = 0.406804
Epoch 43
Validation prc-auc = 0.329635
Epoch 44
Loss = 2.5026e-01, PNorm = 69.4131, GNorm = 1.6423, lr_0 = 9.3925e-04
Validation prc-auc = 0.328328
Epoch 45
Validation prc-auc = 0.361831
Epoch 46
Validation prc-auc = 0.385125
Epoch 47
Validation prc-auc = 0.413051
Epoch 48
Validation prc-auc = 0.431804
Epoch 49
Loss = 1.8314e-01, PNorm = 69.5030, GNorm = 1.7800, lr_0 = 9.3122e-04
Validation prc-auc = 0.430706
Epoch 50
Validation prc-auc = 0.426299
Epoch 51
Validation prc-auc = 0.416444
Epoch 52
Validation prc-auc = 0.408530
Epoch 53
Validation prc-auc = 0.382061
Epoch 54
Loss = 1.8517e-01, PNorm = 69.6106, GNorm = 0.9147, lr_0 = 9.2326e-04
Validation prc-auc = 0.366020
Epoch 55
Validation prc-auc = 0.351095
Epoch 56
Validation prc-auc = 0.335053
Epoch 57
Validation prc-auc = 0.268009
Epoch 58
Validation prc-auc = 0.267869
Epoch 59
Loss = 1.4130e-01, PNorm = 69.7268, GNorm = 0.9087, lr_0 = 9.1537e-04
Validation prc-auc = 0.284876
Epoch 60
Validation prc-auc = 0.288889
Epoch 61
Validation prc-auc = 0.306324
Epoch 62
Validation prc-auc = 0.381546
Epoch 63
Validation prc-auc = 0.344345
Epoch 64
Loss = 1.1708e-01, PNorm = 69.8597, GNorm = 1.9900, lr_0 = 9.0754e-04
Validation prc-auc = 0.356863
Epoch 65
Validation prc-auc = 0.349824
Epoch 66
Validation prc-auc = 0.342407
Epoch 67
Validation prc-auc = 0.330921
Epoch 68
Validation prc-auc = 0.332339
Epoch 69
Loss = 1.2604e-01, PNorm = 70.0056, GNorm = 0.7384, lr_0 = 8.9978e-04
Validation prc-auc = 0.330125
Epoch 70
Validation prc-auc = 0.296459
Epoch 71
Validation prc-auc = 0.345744
Epoch 72
Validation prc-auc = 0.366258
Epoch 73
Validation prc-auc = 0.356719
Epoch 74
Loss = 7.7359e-02, PNorm = 70.1750, GNorm = 0.7214, lr_0 = 8.9209e-04
Validation prc-auc = 0.372424
Epoch 75
Validation prc-auc = 0.383086
Epoch 76
Validation prc-auc = 0.401836
Epoch 77
Validation prc-auc = 0.396469
Epoch 78
Validation prc-auc = 0.398672
Epoch 79
Loss = 1.2621e-01, PNorm = 70.3159, GNorm = 1.5604, lr_0 = 8.8447e-04
Validation prc-auc = 0.400290
Epoch 80
Validation prc-auc = 0.410583
Epoch 81
Validation prc-auc = 0.438965
Epoch 82
Validation prc-auc = 0.422163
Epoch 83
Validation prc-auc = 0.417208
Epoch 84
Loss = 9.4997e-02, PNorm = 70.4807, GNorm = 1.1507, lr_0 = 8.7691e-04
Validation prc-auc = 0.411796
Epoch 85
Validation prc-auc = 0.411108
Epoch 86
Validation prc-auc = 0.406416
Epoch 87
Validation prc-auc = 0.412335
Epoch 88
Validation prc-auc = 0.415944
Epoch 89
Loss = 1.4378e-01, PNorm = 70.6113, GNorm = 0.7555, lr_0 = 8.6941e-04
Validation prc-auc = 0.403623
Epoch 90
Validation prc-auc = 0.416403
Epoch 91
Validation prc-auc = 0.392882
Epoch 92
Validation prc-auc = 0.418105
Epoch 93
Validation prc-auc = 0.405539
Epoch 94
Loss = 1.2624e-01, PNorm = 70.7548, GNorm = 0.8598, lr_0 = 8.6198e-04
Validation prc-auc = 0.353532
Epoch 95
Validation prc-auc = 0.351295
Epoch 96
Validation prc-auc = 0.329804
Epoch 97
Validation prc-auc = 0.335430
Epoch 98
Validation prc-auc = 0.349000
Epoch 99
Loss = 1.3230e-01, PNorm = 70.9133, GNorm = 1.2344, lr_0 = 8.5461e-04
Validation prc-auc = 0.357021
Epoch 100
Validation prc-auc = 0.375124
Epoch 101
Validation prc-auc = 0.374626
Epoch 102
Validation prc-auc = 0.362760
Epoch 103
Validation prc-auc = 0.369360
Epoch 104
Loss = 8.2268e-02, PNorm = 71.0993, GNorm = 1.1113, lr_0 = 8.4730e-04
Validation prc-auc = 0.359139
Epoch 105
Validation prc-auc = 0.345322
Epoch 106
Validation prc-auc = 0.338547
Epoch 107
Validation prc-auc = 0.338643
Epoch 108
Validation prc-auc = 0.403833
Epoch 109
Loss = 6.2372e-02, PNorm = 71.2654, GNorm = 0.9151, lr_0 = 8.4006e-04
Validation prc-auc = 0.408721
Epoch 110
Validation prc-auc = 0.421517
Epoch 111
Validation prc-auc = 0.433146
Epoch 112
Validation prc-auc = 0.430259
Epoch 113
Validation prc-auc = 0.404592
Epoch 114
Loss = 1.1068e-01, PNorm = 71.4149, GNorm = 1.8536, lr_0 = 8.3288e-04
Validation prc-auc = 0.398586
Epoch 115
Validation prc-auc = 0.417737
Epoch 116
Validation prc-auc = 0.391806
Epoch 117
Validation prc-auc = 0.403552
Epoch 118
Validation prc-auc = 0.412095
Epoch 119
Loss = 7.4723e-02, PNorm = 71.5565, GNorm = 0.1342, lr_0 = 8.2576e-04
Validation prc-auc = 0.409679
Epoch 120
Validation prc-auc = 0.413859
Epoch 121
Validation prc-auc = 0.419761
Epoch 122
Validation prc-auc = 0.426934
Epoch 123
Validation prc-auc = 0.430045
Epoch 124
Loss = 7.8241e-02, PNorm = 71.7303, GNorm = 1.5959, lr_0 = 8.1870e-04
Validation prc-auc = 0.426533
Epoch 125
Validation prc-auc = 0.423647
Epoch 126
Validation prc-auc = 0.418263
Epoch 127
Validation prc-auc = 0.402057
Epoch 128
Validation prc-auc = 0.382589
Epoch 129
Loss = 5.1140e-02, PNorm = 71.9128, GNorm = 0.6717, lr_0 = 8.1170e-04
Validation prc-auc = 0.391143
Epoch 130
Validation prc-auc = 0.403933
Epoch 131
Validation prc-auc = 0.419812
Epoch 132
Validation prc-auc = 0.428161
Epoch 133
Validation prc-auc = 0.442474
Epoch 134
Loss = 5.4202e-02, PNorm = 72.1030, GNorm = 1.0846, lr_0 = 8.0476e-04
Validation prc-auc = 0.447555
Epoch 135
Validation prc-auc = 0.449980
Epoch 136
Validation prc-auc = 0.411389
Epoch 137
Validation prc-auc = 0.350379
Epoch 138
Validation prc-auc = 0.331250
Epoch 139
Loss = 9.2650e-02, PNorm = 72.2554, GNorm = 1.8718, lr_0 = 7.9788e-04
Validation prc-auc = 0.391677
Epoch 140
Validation prc-auc = 0.380756
Epoch 141
Validation prc-auc = 0.379988
Epoch 142
Validation prc-auc = 0.373802
Epoch 143
Validation prc-auc = 0.373831
Epoch 144
Loss = 1.8334e-02, PNorm = 72.4591, GNorm = 0.2086, lr_0 = 7.9106e-04
Validation prc-auc = 0.376984
Epoch 145
Validation prc-auc = 0.383347
Epoch 146
Validation prc-auc = 0.395032
Epoch 147
Validation prc-auc = 0.399975
Epoch 148
Validation prc-auc = 0.395249
Epoch 149
Loss = 1.9586e-02, PNorm = 72.6350, GNorm = 0.5522, lr_0 = 7.8430e-04
Validation prc-auc = 0.401656
Epoch 150
Validation prc-auc = 0.403805
Epoch 151
Validation prc-auc = 0.403967
Epoch 152
Validation prc-auc = 0.406938
Epoch 153
Validation prc-auc = 0.407849
Epoch 154
Loss = 1.1053e-01, PNorm = 72.7749, GNorm = 0.9026, lr_0 = 7.7759e-04
Validation prc-auc = 0.396046
Epoch 155
Validation prc-auc = 0.387698
Epoch 156
Validation prc-auc = 0.377526
Epoch 157
Validation prc-auc = 0.375082
Epoch 158
Validation prc-auc = 0.363135
Epoch 159
Loss = 1.1203e-01, PNorm = 72.9129, GNorm = 2.0660, lr_0 = 7.7095e-04
Validation prc-auc = 0.394781
Epoch 160
Validation prc-auc = 0.354158
Epoch 161
Validation prc-auc = 0.370094
Epoch 162
Validation prc-auc = 0.426488
Epoch 163
Validation prc-auc = 0.430632
Epoch 164
Loss = 9.7354e-02, PNorm = 73.1023, GNorm = 0.6033, lr_0 = 7.6436e-04
Validation prc-auc = 0.431520
Epoch 165
Validation prc-auc = 0.345862
Epoch 166
Validation prc-auc = 0.330469
Epoch 167
Validation prc-auc = 0.328110
Epoch 168
Validation prc-auc = 0.331274
Epoch 169
Loss = 5.1984e-02, PNorm = 73.2887, GNorm = 0.8523, lr_0 = 7.5782e-04
Validation prc-auc = 0.373128
Epoch 170
Validation prc-auc = 0.392353
Epoch 171
Validation prc-auc = 0.404273
Epoch 172
Validation prc-auc = 0.411907
Epoch 173
Validation prc-auc = 0.416932
Epoch 174
Loss = 6.4858e-02, PNorm = 73.4587, GNorm = 1.7795, lr_0 = 7.5134e-04
Validation prc-auc = 0.413400
Epoch 175
Validation prc-auc = 0.419551
Epoch 176
Validation prc-auc = 0.428245
Epoch 177
Validation prc-auc = 0.407666
Epoch 178
Validation prc-auc = 0.401352
Epoch 179
Loss = 4.2812e-02, PNorm = 73.5875, GNorm = 1.0848, lr_0 = 7.4492e-04
Validation prc-auc = 0.393836
Epoch 180
Validation prc-auc = 0.391850
Epoch 181
Validation prc-auc = 0.392761
Epoch 182
Validation prc-auc = 0.402357
Epoch 183
Validation prc-auc = 0.402634
Epoch 184
Loss = 6.0109e-02, PNorm = 73.7201, GNorm = 0.8591, lr_0 = 7.3855e-04
Validation prc-auc = 0.403477
Epoch 185
Validation prc-auc = 0.401626
Epoch 186
Validation prc-auc = 0.423674
Epoch 187
Validation prc-auc = 0.420363
Epoch 188
Validation prc-auc = 0.411061
Epoch 189
Loss = 2.6851e-02, PNorm = 73.8391, GNorm = 0.5499, lr_0 = 7.3224e-04
Validation prc-auc = 0.408831
Epoch 190
Validation prc-auc = 0.400403
Epoch 191
Validation prc-auc = 0.386569
Epoch 192
Validation prc-auc = 0.365457
Epoch 193
Validation prc-auc = 0.366079
Epoch 194
Loss = 9.1601e-03, PNorm = 73.9481, GNorm = 0.3770, lr_0 = 7.2598e-04
Validation prc-auc = 0.370918
Epoch 195
Validation prc-auc = 0.343086
Epoch 196
Validation prc-auc = 0.345343
Epoch 197
Validation prc-auc = 0.312460
Epoch 198
Validation prc-auc = 0.330201
Epoch 199
Loss = 2.6518e-02, PNorm = 74.0527, GNorm = 0.4434, lr_0 = 7.1977e-04
Validation prc-auc = 0.322394
Epoch 200
Validation prc-auc = 0.322673
Epoch 201
Validation prc-auc = 0.389975
Epoch 202
Validation prc-auc = 0.378712
Epoch 203
Validation prc-auc = 0.392761
Epoch 204
Loss = 3.5311e-02, PNorm = 74.1687, GNorm = 0.8127, lr_0 = 7.1362e-04
Validation prc-auc = 0.384080
Epoch 205
Validation prc-auc = 0.401632
Epoch 206
Validation prc-auc = 0.405895
Epoch 207
Validation prc-auc = 0.365659
Epoch 208
Validation prc-auc = 0.358132
Epoch 209
Loss = 2.3742e-02, PNorm = 74.3004, GNorm = 0.6888, lr_0 = 7.0752e-04
Validation prc-auc = 0.347885
Epoch 210
Validation prc-auc = 0.337598
Epoch 211
Validation prc-auc = 0.334354
Epoch 212
Validation prc-auc = 0.322929
Epoch 213
Validation prc-auc = 0.325921
Epoch 214
Loss = 6.5304e-03, PNorm = 74.4369, GNorm = 0.1339, lr_0 = 7.0147e-04
Validation prc-auc = 0.381973
Epoch 215
Validation prc-auc = 0.385647
Epoch 216
Validation prc-auc = 0.397301
Epoch 217
Validation prc-auc = 0.397817
Epoch 218
Validation prc-auc = 0.402970
Epoch 219
Loss = 2.8882e-02, PNorm = 74.5238, GNorm = 0.4331, lr_0 = 6.9548e-04
Validation prc-auc = 0.407114
Epoch 220
Validation prc-auc = 0.440564
Epoch 221
Validation prc-auc = 0.448775
Epoch 222
Validation prc-auc = 0.451145
Epoch 223
Validation prc-auc = 0.434607
Epoch 224
Loss = 1.9683e-02, PNorm = 74.6189, GNorm = 0.3706, lr_0 = 6.8953e-04
Validation prc-auc = 0.438461
Epoch 225
Validation prc-auc = 0.437362
Epoch 226
Validation prc-auc = 0.451656
Epoch 227
Validation prc-auc = 0.450761
Epoch 228
Validation prc-auc = 0.419231
Epoch 229
Loss = 3.8844e-02, PNorm = 74.7192, GNorm = 0.9270, lr_0 = 6.8364e-04
Validation prc-auc = 0.423375
Epoch 230
Validation prc-auc = 0.437153
Epoch 231
Validation prc-auc = 0.436310
Epoch 232
Validation prc-auc = 0.440089
Epoch 233
Validation prc-auc = 0.438676
Epoch 234
Loss = 3.8491e-02, PNorm = 74.8052, GNorm = 0.0410, lr_0 = 6.7779e-04
Validation prc-auc = 0.433668
Epoch 235
Validation prc-auc = 0.431047
Epoch 236
Validation prc-auc = 0.424216
Epoch 237
Validation prc-auc = 0.424658
Epoch 238
Validation prc-auc = 0.418282
Epoch 239
Loss = 2.7898e-02, PNorm = 74.8858, GNorm = 0.5341, lr_0 = 6.7200e-04
Validation prc-auc = 0.418999
Epoch 240
Validation prc-auc = 0.421247
Epoch 241
Validation prc-auc = 0.431504
Epoch 242
Validation prc-auc = 0.424827
Epoch 243
Validation prc-auc = 0.415144
Epoch 244
Loss = 6.4326e-03, PNorm = 74.9565, GNorm = 0.1824, lr_0 = 6.6625e-04
Validation prc-auc = 0.404107
Epoch 245
Validation prc-auc = 0.404192
Epoch 246
Validation prc-auc = 0.413913
Epoch 247
Validation prc-auc = 0.410117
Epoch 248
Validation prc-auc = 0.417676
Epoch 249
Loss = 1.5496e-02, PNorm = 75.0241, GNorm = 0.3401, lr_0 = 6.6056e-04
Validation prc-auc = 0.415900
Epoch 250
Validation prc-auc = 0.413758
Epoch 251
Validation prc-auc = 0.405911
Epoch 252
Validation prc-auc = 0.401992
Epoch 253
Validation prc-auc = 0.400764
Epoch 254
Loss = 9.1443e-03, PNorm = 75.0970, GNorm = 0.3999, lr_0 = 6.5491e-04
Validation prc-auc = 0.400041
Epoch 255
Validation prc-auc = 0.409008
Epoch 256
Validation prc-auc = 0.401665
Epoch 257
Validation prc-auc = 0.408123
Epoch 258
Validation prc-auc = 0.386327
Epoch 259
Loss = 7.0879e-03, PNorm = 75.1601, GNorm = 0.2601, lr_0 = 6.4931e-04
Validation prc-auc = 0.375964
Epoch 260
Validation prc-auc = 0.369403
Epoch 261
Validation prc-auc = 0.367225
Epoch 262
Validation prc-auc = 0.380231
Epoch 263
Validation prc-auc = 0.356352
Epoch 264
Loss = 2.7801e-02, PNorm = 75.2148, GNorm = 0.6144, lr_0 = 6.4376e-04
Validation prc-auc = 0.323236
Epoch 265
Validation prc-auc = 0.344159
Epoch 266
Validation prc-auc = 0.425796
Epoch 267
Validation prc-auc = 0.420265
Epoch 268
Validation prc-auc = 0.421715
Epoch 269
Loss = 2.7185e-02, PNorm = 75.3150, GNorm = 0.4233, lr_0 = 6.3826e-04
Validation prc-auc = 0.407044
Epoch 270
Validation prc-auc = 0.409191
Epoch 271
Validation prc-auc = 0.415893
Epoch 272
Validation prc-auc = 0.415691
Epoch 273
Validation prc-auc = 0.403747
Epoch 274
Loss = 2.3903e-02, PNorm = 75.4239, GNorm = 0.3875, lr_0 = 6.3280e-04
Validation prc-auc = 0.402813
Epoch 275
Validation prc-auc = 0.408696
Epoch 276
Validation prc-auc = 0.407100
Epoch 277
Validation prc-auc = 0.410604
Epoch 278
Validation prc-auc = 0.413196
Epoch 279
Loss = 1.1807e-02, PNorm = 75.5272, GNorm = 0.1535, lr_0 = 6.2739e-04
Validation prc-auc = 0.409730
Epoch 280
Validation prc-auc = 0.405001
Epoch 281
Validation prc-auc = 0.397004
Epoch 282
Validation prc-auc = 0.394324
Epoch 283
Validation prc-auc = 0.383734
Epoch 284
Loss = 9.3328e-03, PNorm = 75.6160, GNorm = 0.0972, lr_0 = 6.2203e-04
Validation prc-auc = 0.388127
Epoch 285
Validation prc-auc = 0.387738
Epoch 286
Validation prc-auc = 0.388094
Epoch 287
Validation prc-auc = 0.388271
Epoch 288
Validation prc-auc = 0.390650
Epoch 289
Loss = 9.3254e-03, PNorm = 75.6887, GNorm = 0.0711, lr_0 = 6.1671e-04
Validation prc-auc = 0.394703
Epoch 290
Validation prc-auc = 0.390165
Epoch 291
Validation prc-auc = 0.368067
Epoch 292
Validation prc-auc = 0.370790
Epoch 293
Validation prc-auc = 0.380710
Epoch 294
Loss = 4.2357e-03, PNorm = 75.7378, GNorm = 0.1291, lr_0 = 6.1144e-04
Validation prc-auc = 0.349741
Epoch 295
Validation prc-auc = 0.428334
Epoch 296
Validation prc-auc = 0.428621
Epoch 297
Validation prc-auc = 0.431454
Epoch 298
Validation prc-auc = 0.419035
Epoch 299
Loss = 2.6657e-02, PNorm = 75.7957, GNorm = 1.3032, lr_0 = 6.0621e-04
Validation prc-auc = 0.425449
Model 0 best validation prc-auc = 0.538909 on epoch 0
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.297343
Ensemble test prc-auc = 0.297343
Fold 1
Splitting data with seed 1
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.25, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1400, bias=False)
        (W_h): Linear(in_features=1400, out_features=1400, bias=False)
        (W_o): Linear(in_features=1533, out_features=1400, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.25, inplace=False)
    (1): Linear(in_features=1700, out_features=1400, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.25, inplace=False)
    (4): Linear(in_features=1400, out_features=1, bias=True)
  )
)
Number of parameters = 6,696,201
Moving model to cuda
Epoch 0
Validation prc-auc = 0.458649
Epoch 1
Validation prc-auc = 0.451755
Epoch 2
Validation prc-auc = 0.442600
Epoch 3
Validation prc-auc = 0.442024
Epoch 4
Loss = 5.7367e-01, PNorm = 68.4009, GNorm = 5.1173, lr_0 = 6.5000e-04
Validation prc-auc = 0.433730
Epoch 5
Validation prc-auc = 0.427692
Epoch 6
Validation prc-auc = 0.407620
Epoch 7
Validation prc-auc = 0.405619
Epoch 8
Validation prc-auc = 0.425459
Epoch 9
Loss = 5.6171e-01, PNorm = 68.6051, GNorm = 4.1528, lr_0 = 9.9743e-04
Validation prc-auc = 0.367743
Epoch 10
Validation prc-auc = 0.387024
Epoch 11
Validation prc-auc = 0.407547
Epoch 12
Validation prc-auc = 0.410186
Epoch 13
Validation prc-auc = 0.438355
Epoch 14
Loss = 4.1790e-01, PNorm = 68.8209, GNorm = 1.9000, lr_0 = 9.8890e-04
Validation prc-auc = 0.486643
Epoch 15
Validation prc-auc = 0.479454
Epoch 16
Validation prc-auc = 0.428310
Epoch 17
Validation prc-auc = 0.414500
Epoch 18
Validation prc-auc = 0.474347
Epoch 19
Loss = 3.3805e-01, PNorm = 68.9744, GNorm = 2.8916, lr_0 = 9.8045e-04
Validation prc-auc = 0.475956
Epoch 20
Validation prc-auc = 0.396616
Epoch 21
Validation prc-auc = 0.384208
Epoch 22
Validation prc-auc = 0.393107
Epoch 23
Validation prc-auc = 0.392930
Epoch 24
Loss = 2.4775e-01, PNorm = 69.0959, GNorm = 1.9963, lr_0 = 9.7207e-04
Validation prc-auc = 0.392282
Epoch 25
Validation prc-auc = 0.404930
Epoch 26
Validation prc-auc = 0.414161
Epoch 27
Validation prc-auc = 0.436745
Epoch 28
Validation prc-auc = 0.412346
Epoch 29
Loss = 2.6383e-01, PNorm = 69.1930, GNorm = 1.3944, lr_0 = 9.6376e-04
Validation prc-auc = 0.396525
Epoch 30
Validation prc-auc = 0.377799
Epoch 31
Validation prc-auc = 0.339030
Epoch 32
Validation prc-auc = 0.347388
Epoch 33
Validation prc-auc = 0.355620
Epoch 34
Loss = 2.5160e-01, PNorm = 69.3036, GNorm = 1.3975, lr_0 = 9.5552e-04
Validation prc-auc = 0.380810
Epoch 35
Validation prc-auc = 0.407309
Epoch 36
Validation prc-auc = 0.447981
Epoch 37
Validation prc-auc = 0.447307
Epoch 38
Validation prc-auc = 0.442474
Epoch 39
Loss = 2.0842e-01, PNorm = 69.4222, GNorm = 1.1934, lr_0 = 9.4735e-04
Validation prc-auc = 0.415760
Epoch 40
Validation prc-auc = 0.405873
Epoch 41
Validation prc-auc = 0.376477
Epoch 42
Validation prc-auc = 0.345968
Epoch 43
Validation prc-auc = 0.336959
Epoch 44
Loss = 3.1387e-01, PNorm = 69.5532, GNorm = 2.6865, lr_0 = 9.3925e-04
Validation prc-auc = 0.363573
Epoch 45
Validation prc-auc = 0.400215
Epoch 46
Validation prc-auc = 0.407268
Epoch 47
Validation prc-auc = 0.388508
Epoch 48
Validation prc-auc = 0.371849
Epoch 49
Loss = 2.0040e-01, PNorm = 69.7105, GNorm = 3.1168, lr_0 = 9.3122e-04
Validation prc-auc = 0.349302
Epoch 50
Validation prc-auc = 0.320159
Epoch 51
Validation prc-auc = 0.316845
Epoch 52
Validation prc-auc = 0.311191
Epoch 53
Validation prc-auc = 0.317046
Epoch 54
Loss = 2.0486e-01, PNorm = 69.8648, GNorm = 1.3880, lr_0 = 9.2326e-04
Validation prc-auc = 0.317593
Epoch 55
Validation prc-auc = 0.316939
Epoch 56
Validation prc-auc = 0.346318
Epoch 57
Validation prc-auc = 0.358171
Epoch 58
Validation prc-auc = 0.367446
Epoch 59
Loss = 2.1229e-01, PNorm = 70.0091, GNorm = 1.2592, lr_0 = 9.1537e-04
Validation prc-auc = 0.376272
Epoch 60
Validation prc-auc = 0.365015
Epoch 61
Validation prc-auc = 0.313491
Epoch 62
Validation prc-auc = 0.314608
Epoch 63
Validation prc-auc = 0.310017
Epoch 64
Loss = 1.6904e-01, PNorm = 70.1587, GNorm = 0.9920, lr_0 = 9.0754e-04
Validation prc-auc = 0.318598
Epoch 65
Validation prc-auc = 0.330513
Epoch 66
Validation prc-auc = 0.332227
Epoch 67
Validation prc-auc = 0.363886
Epoch 68
Validation prc-auc = 0.373895
Epoch 69
Loss = 1.2116e-01, PNorm = 70.2918, GNorm = 1.2060, lr_0 = 8.9978e-04
Validation prc-auc = 0.383206
Epoch 70
Validation prc-auc = 0.392663
Epoch 71
Validation prc-auc = 0.379162
Epoch 72
Validation prc-auc = 0.364215
Epoch 73
Validation prc-auc = 0.370672
Epoch 74
Loss = 1.0583e-01, PNorm = 70.4403, GNorm = 0.7314, lr_0 = 8.9209e-04
Validation prc-auc = 0.346428
Epoch 75
Validation prc-auc = 0.345806
Epoch 76
Validation prc-auc = 0.329662
Epoch 77
Validation prc-auc = 0.322170
Epoch 78
Validation prc-auc = 0.321639
Epoch 79
Loss = 1.3299e-01, PNorm = 70.5908, GNorm = 0.6737, lr_0 = 8.8447e-04
Validation prc-auc = 0.324810
Epoch 80
Validation prc-auc = 0.335404
Epoch 81
Validation prc-auc = 0.345549
Epoch 82
Validation prc-auc = 0.388085
Epoch 83
Validation prc-auc = 0.389992
Epoch 84
Loss = 1.4737e-01, PNorm = 70.7549, GNorm = 1.3174, lr_0 = 8.7691e-04
Validation prc-auc = 0.406438
Epoch 85
Validation prc-auc = 0.418238
Epoch 86
Validation prc-auc = 0.417345
Epoch 87
Validation prc-auc = 0.367554
Epoch 88
Validation prc-auc = 0.346489
Epoch 89
Loss = 9.2190e-02, PNorm = 70.9059, GNorm = 1.3580, lr_0 = 8.6941e-04
Validation prc-auc = 0.310769
Epoch 90
Validation prc-auc = 0.296476
Epoch 91
Validation prc-auc = 0.330065
Epoch 92
Validation prc-auc = 0.379123
Epoch 93
Validation prc-auc = 0.395616
Epoch 94
Loss = 1.0302e-01, PNorm = 71.0838, GNorm = 1.0195, lr_0 = 8.6198e-04
Validation prc-auc = 0.404166
Epoch 95
Validation prc-auc = 0.348173
Epoch 96
Validation prc-auc = 0.348823
Epoch 97
Validation prc-auc = 0.317568
Epoch 98
Validation prc-auc = 0.318607
Epoch 99
Loss = 6.5868e-02, PNorm = 71.2719, GNorm = 0.9829, lr_0 = 8.5461e-04
Validation prc-auc = 0.328636
Epoch 100
Validation prc-auc = 0.405032
Epoch 101
Validation prc-auc = 0.426430
Epoch 102
Validation prc-auc = 0.424392
Epoch 103
Validation prc-auc = 0.422037
Epoch 104
Loss = 9.2855e-02, PNorm = 71.4351, GNorm = 0.9186, lr_0 = 8.4730e-04
Validation prc-auc = 0.404791
Epoch 105
Validation prc-auc = 0.412440
Epoch 106
Validation prc-auc = 0.427788
Epoch 107
Validation prc-auc = 0.418260
Epoch 108
Validation prc-auc = 0.398806
Epoch 109
Loss = 8.9474e-02, PNorm = 71.6142, GNorm = 1.3188, lr_0 = 8.4006e-04
Validation prc-auc = 0.420887
Epoch 110
Validation prc-auc = 0.430550
Epoch 111
Validation prc-auc = 0.427508
Epoch 112
Validation prc-auc = 0.413840
Epoch 113
Validation prc-auc = 0.398135
Epoch 114
Loss = 5.4856e-02, PNorm = 71.8227, GNorm = 0.3544, lr_0 = 8.3288e-04
Validation prc-auc = 0.393267
Epoch 115
Validation prc-auc = 0.410583
Epoch 116
Validation prc-auc = 0.423307
Epoch 117
Validation prc-auc = 0.431506
Epoch 118
Validation prc-auc = 0.424302
Epoch 119
Loss = 8.4287e-02, PNorm = 71.9974, GNorm = 1.5702, lr_0 = 8.2576e-04
Validation prc-auc = 0.427631
Epoch 120
Validation prc-auc = 0.427971
Epoch 121
Validation prc-auc = 0.436118
Epoch 122
Validation prc-auc = 0.433481
Epoch 123
Validation prc-auc = 0.410948
Epoch 124
Loss = 3.7999e-02, PNorm = 72.1521, GNorm = 0.6918, lr_0 = 8.1870e-04
Validation prc-auc = 0.384979
Epoch 125
Validation prc-auc = 0.371693
Epoch 126
Validation prc-auc = 0.370259
Epoch 127
Validation prc-auc = 0.386622
Epoch 128
Validation prc-auc = 0.407229
Epoch 129
Loss = 4.5213e-02, PNorm = 72.3017, GNorm = 0.5935, lr_0 = 8.1170e-04
Validation prc-auc = 0.409430
Epoch 130
Validation prc-auc = 0.419868
Epoch 131
Validation prc-auc = 0.427087
Epoch 132
Validation prc-auc = 0.442468
Epoch 133
Validation prc-auc = 0.439426
Epoch 134
Loss = 6.3554e-02, PNorm = 72.4745, GNorm = 1.3708, lr_0 = 8.0476e-04
Validation prc-auc = 0.437680
Epoch 135
Validation prc-auc = 0.426103
Epoch 136
Validation prc-auc = 0.421270
Epoch 137
Validation prc-auc = 0.416098
Epoch 138
Validation prc-auc = 0.414774
Epoch 139
Loss = 7.8835e-02, PNorm = 72.6307, GNorm = 0.7026, lr_0 = 7.9788e-04
Validation prc-auc = 0.402652
Epoch 140
Validation prc-auc = 0.412184
Epoch 141
Validation prc-auc = 0.413760
Epoch 142
Validation prc-auc = 0.425343
Epoch 143
Validation prc-auc = 0.404442
Epoch 144
Loss = 8.0495e-02, PNorm = 72.7763, GNorm = 1.8729, lr_0 = 7.9106e-04
Validation prc-auc = 0.407676
Epoch 145
Validation prc-auc = 0.361270
Epoch 146
Validation prc-auc = 0.361058
Epoch 147
Validation prc-auc = 0.406661
Epoch 148
Validation prc-auc = 0.427978
Epoch 149
Loss = 1.2920e-01, PNorm = 72.9111, GNorm = 3.0400, lr_0 = 7.8430e-04
Validation prc-auc = 0.437024
Epoch 150
Validation prc-auc = 0.409707
Epoch 151
Validation prc-auc = 0.348399
Epoch 152
Validation prc-auc = 0.347420
Epoch 153
Validation prc-auc = 0.369636
Epoch 154
Loss = 6.2509e-02, PNorm = 73.0710, GNorm = 1.4642, lr_0 = 7.7759e-04
Validation prc-auc = 0.445133
Epoch 155
Validation prc-auc = 0.445644
Epoch 156
Validation prc-auc = 0.445309
Epoch 157
Validation prc-auc = 0.437221
Epoch 158
Validation prc-auc = 0.356018
Epoch 159
Loss = 2.0182e-02, PNorm = 73.2343, GNorm = 0.3139, lr_0 = 7.7095e-04
Validation prc-auc = 0.356224
Epoch 160
Validation prc-auc = 0.434535
Epoch 161
Validation prc-auc = 0.440851
Epoch 162
Validation prc-auc = 0.450663
Epoch 163
Validation prc-auc = 0.451523
Epoch 164
Loss = 2.8398e-02, PNorm = 73.3564, GNorm = 0.5515, lr_0 = 7.6436e-04
Validation prc-auc = 0.448769
Epoch 165
Validation prc-auc = 0.421881
Epoch 166
Validation prc-auc = 0.416727
Epoch 167
Validation prc-auc = 0.416991
Epoch 168
Validation prc-auc = 0.409194
Epoch 169
Loss = 2.5179e-02, PNorm = 73.4737, GNorm = 0.1576, lr_0 = 7.5782e-04
Validation prc-auc = 0.400533
Epoch 170
Validation prc-auc = 0.391087
Epoch 171
Validation prc-auc = 0.344558
Epoch 172
Validation prc-auc = 0.336960
Epoch 173
Validation prc-auc = 0.333069
Epoch 174
Loss = 1.8243e-02, PNorm = 73.6047, GNorm = 0.4403, lr_0 = 7.5134e-04
Validation prc-auc = 0.328976
Epoch 175
Validation prc-auc = 0.333777
Epoch 176
Validation prc-auc = 0.330595
Epoch 177
Validation prc-auc = 0.368067
Epoch 178
Validation prc-auc = 0.325029
Epoch 179
Loss = 1.4623e-02, PNorm = 73.7305, GNorm = 0.4723, lr_0 = 7.4492e-04
Validation prc-auc = 0.323162
Epoch 180
Validation prc-auc = 0.320695
Epoch 181
Validation prc-auc = 0.322103
Epoch 182
Validation prc-auc = 0.400535
Epoch 183
Validation prc-auc = 0.408624
Epoch 184
Loss = 3.9074e-02, PNorm = 73.8382, GNorm = 1.3028, lr_0 = 7.3855e-04
Validation prc-auc = 0.392567
Epoch 185
Validation prc-auc = 0.345649
Epoch 186
Validation prc-auc = 0.349213
Epoch 187
Validation prc-auc = 0.349796
Epoch 188
Validation prc-auc = 0.355481
Epoch 189
Loss = 6.6440e-02, PNorm = 73.9483, GNorm = 1.4478, lr_0 = 7.3224e-04
Validation prc-auc = 0.342290
Epoch 190
Validation prc-auc = 0.327691
Epoch 191
Validation prc-auc = 0.332918
Epoch 192
Validation prc-auc = 0.393389
Epoch 193
Validation prc-auc = 0.397232
Epoch 194
Loss = 7.9268e-02, PNorm = 74.0571, GNorm = 1.5269, lr_0 = 7.2598e-04
Validation prc-auc = 0.397554
Epoch 195
Validation prc-auc = 0.392498
Epoch 196
Validation prc-auc = 0.376014
Epoch 197
Validation prc-auc = 0.387682
Epoch 198
Validation prc-auc = 0.372217
Epoch 199
Loss = 1.7377e-02, PNorm = 74.2134, GNorm = 0.1211, lr_0 = 7.1977e-04
Validation prc-auc = 0.363317
Epoch 200
Validation prc-auc = 0.372576
Epoch 201
Validation prc-auc = 0.383429
Epoch 202
Validation prc-auc = 0.335728
Epoch 203
Validation prc-auc = 0.338484
Epoch 204
Loss = 1.4404e-02, PNorm = 74.3131, GNorm = 0.2641, lr_0 = 7.1362e-04
Validation prc-auc = 0.339418
Epoch 205
Validation prc-auc = 0.339806
Epoch 206
Validation prc-auc = 0.336557
Epoch 207
Validation prc-auc = 0.334734
Epoch 208
Validation prc-auc = 0.334366
Epoch 209
Loss = 1.7099e-02, PNorm = 74.4041, GNorm = 0.4975, lr_0 = 7.0752e-04
Validation prc-auc = 0.335099
Epoch 210
Validation prc-auc = 0.384879
Epoch 211
Validation prc-auc = 0.384919
Epoch 212
Validation prc-auc = 0.384702
Epoch 213
Validation prc-auc = 0.385616
Epoch 214
Loss = 6.1336e-03, PNorm = 74.4670, GNorm = 0.2147, lr_0 = 7.0147e-04
Validation prc-auc = 0.382497
Epoch 215
Validation prc-auc = 0.384477
Epoch 216
Validation prc-auc = 0.383135
Epoch 217
Validation prc-auc = 0.381615
Epoch 218
Validation prc-auc = 0.381470
Epoch 219
Loss = 5.0111e-03, PNorm = 74.5234, GNorm = 0.0521, lr_0 = 6.9548e-04
Validation prc-auc = 0.380191
Epoch 220
Validation prc-auc = 0.380359
Epoch 221
Validation prc-auc = 0.377276
Epoch 222
Validation prc-auc = 0.373606
Epoch 223
Validation prc-auc = 0.372847
Epoch 224
Loss = 2.0149e-02, PNorm = 74.5794, GNorm = 0.0713, lr_0 = 6.8953e-04
Validation prc-auc = 0.394994
Epoch 225
Validation prc-auc = 0.394624
Epoch 226
Validation prc-auc = 0.394825
Epoch 227
Validation prc-auc = 0.394341
Epoch 228
Validation prc-auc = 0.395522
Epoch 229
Loss = 1.6312e-03, PNorm = 74.6423, GNorm = 0.0401, lr_0 = 6.8364e-04
Validation prc-auc = 0.396221
Epoch 230
Validation prc-auc = 0.396305
Epoch 231
Validation prc-auc = 0.400944
Epoch 232
Validation prc-auc = 0.406075
Epoch 233
Validation prc-auc = 0.410916
Epoch 234
Loss = 5.3260e-03, PNorm = 74.6784, GNorm = 0.1361, lr_0 = 6.7779e-04
Validation prc-auc = 0.405725
Epoch 235
Validation prc-auc = 0.412055
Epoch 236
Validation prc-auc = 0.398121
Epoch 237
Validation prc-auc = 0.389391
Epoch 238
Validation prc-auc = 0.391278
Epoch 239
Loss = 8.5633e-03, PNorm = 74.7564, GNorm = 0.1897, lr_0 = 6.7200e-04
Validation prc-auc = 0.391664
Epoch 240
Validation prc-auc = 0.391828
Epoch 241
Validation prc-auc = 0.367218
Epoch 242
Validation prc-auc = 0.318229
Epoch 243
Validation prc-auc = 0.319274
Epoch 244
Loss = 3.9126e-03, PNorm = 74.8508, GNorm = 0.0761, lr_0 = 6.6625e-04
Validation prc-auc = 0.371398
Epoch 245
Validation prc-auc = 0.398120
Epoch 246
Validation prc-auc = 0.398149
Epoch 247
Validation prc-auc = 0.400023
Epoch 248
Validation prc-auc = 0.399533
Epoch 249
Loss = 8.8444e-03, PNorm = 74.9179, GNorm = 0.4353, lr_0 = 6.6056e-04
Validation prc-auc = 0.399246
Epoch 250
Validation prc-auc = 0.401719
Epoch 251
Validation prc-auc = 0.401808
Epoch 252
Validation prc-auc = 0.400353
Epoch 253
Validation prc-auc = 0.395223
Epoch 254
Loss = 3.4712e-02, PNorm = 74.9730, GNorm = 0.0662, lr_0 = 6.5491e-04
Validation prc-auc = 0.384902
Epoch 255
Validation prc-auc = 0.366693
Epoch 256
Validation prc-auc = 0.353543
Epoch 257
Validation prc-auc = 0.356148
Epoch 258
Validation prc-auc = 0.388099
Epoch 259
Loss = 6.2089e-03, PNorm = 75.0385, GNorm = 0.0883, lr_0 = 6.4931e-04
Validation prc-auc = 0.312397
Epoch 260
Validation prc-auc = 0.316396
Epoch 261
Validation prc-auc = 0.321093
Epoch 262
Validation prc-auc = 0.379335
Epoch 263
Validation prc-auc = 0.384426
Epoch 264
Loss = 1.3427e-02, PNorm = 75.1262, GNorm = 0.1846, lr_0 = 6.4376e-04
Validation prc-auc = 0.334253
Epoch 265
Validation prc-auc = 0.333548
Epoch 266
Validation prc-auc = 0.333054
Epoch 267
Validation prc-auc = 0.331827
Epoch 268
Validation prc-auc = 0.375245
Epoch 269
Loss = 5.8461e-03, PNorm = 75.2108, GNorm = 0.1916, lr_0 = 6.3826e-04
Validation prc-auc = 0.372829
Epoch 270
Validation prc-auc = 0.371923
Epoch 271
Validation prc-auc = 0.399880
Epoch 272
Validation prc-auc = 0.397806
Epoch 273
Validation prc-auc = 0.398665
Epoch 274
Loss = 5.0148e-03, PNorm = 75.2740, GNorm = 0.1908, lr_0 = 6.3280e-04
Validation prc-auc = 0.399444
Epoch 275
Validation prc-auc = 0.399444
Epoch 276
Validation prc-auc = 0.399888
Epoch 277
Validation prc-auc = 0.393055
Epoch 278
Validation prc-auc = 0.397515
Epoch 279
Loss = 4.5787e-03, PNorm = 75.3306, GNorm = 0.2291, lr_0 = 6.2739e-04
Validation prc-auc = 0.397440
Epoch 280
Validation prc-auc = 0.397628
Epoch 281
Validation prc-auc = 0.389384
Epoch 282
Validation prc-auc = 0.392829
Epoch 283
Validation prc-auc = 0.393034
Epoch 284
Loss = 2.0506e-03, PNorm = 75.3808, GNorm = 0.0190, lr_0 = 6.2203e-04
Validation prc-auc = 0.393861
Epoch 285
Validation prc-auc = 0.404141
Epoch 286
Validation prc-auc = 0.411443
Epoch 287
Validation prc-auc = 0.387254
Epoch 288
Validation prc-auc = 0.385172
Epoch 289
Loss = 1.2931e-03, PNorm = 75.4274, GNorm = 0.0385, lr_0 = 6.1671e-04
Validation prc-auc = 0.385323
Epoch 290
Validation prc-auc = 0.386498
Epoch 291
Validation prc-auc = 0.385710
Epoch 292
Validation prc-auc = 0.387121
Epoch 293
Validation prc-auc = 0.388217
Epoch 294
Loss = 2.0915e-02, PNorm = 75.4679, GNorm = 0.6704, lr_0 = 6.1144e-04
Validation prc-auc = 0.386402
Epoch 295
Validation prc-auc = 0.414305
Epoch 296
Validation prc-auc = 0.398296
Epoch 297
Validation prc-auc = 0.399952
Epoch 298
Validation prc-auc = 0.399848
Epoch 299
Loss = 9.3069e-03, PNorm = 75.5045, GNorm = 0.2844, lr_0 = 6.0621e-04
Validation prc-auc = 0.394014
Model 0 best validation prc-auc = 0.486643 on epoch 14
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.587317
Ensemble test prc-auc = 0.587317
Fold 2
Splitting data with seed 2
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.25, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1400, bias=False)
        (W_h): Linear(in_features=1400, out_features=1400, bias=False)
        (W_o): Linear(in_features=1533, out_features=1400, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.25, inplace=False)
    (1): Linear(in_features=1700, out_features=1400, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.25, inplace=False)
    (4): Linear(in_features=1400, out_features=1, bias=True)
  )
)
Number of parameters = 6,696,201
Moving model to cuda
Epoch 0
Validation prc-auc = 0.426895
Epoch 1
Validation prc-auc = 0.443175
Epoch 2
Validation prc-auc = 0.464714
Epoch 3
Validation prc-auc = 0.461372
Epoch 4
Loss = 6.0731e-01, PNorm = 68.3944, GNorm = 3.5276, lr_0 = 6.5000e-04
Validation prc-auc = 0.466709
Epoch 5
Validation prc-auc = 0.464087
Epoch 6
Validation prc-auc = 0.454595
Epoch 7
Validation prc-auc = 0.429388
Epoch 8
Validation prc-auc = 0.450018
Epoch 9
Loss = 4.6073e-01, PNorm = 68.5993, GNorm = 2.3858, lr_0 = 9.9743e-04
Validation prc-auc = 0.467908
Epoch 10
Validation prc-auc = 0.464936
Epoch 11
Validation prc-auc = 0.412266
Epoch 12
Validation prc-auc = 0.398402
Epoch 13
Validation prc-auc = 0.412188
Epoch 14
Loss = 3.1127e-01, PNorm = 68.8175, GNorm = 1.9989, lr_0 = 9.8890e-04
Validation prc-auc = 0.409915
Epoch 15
Validation prc-auc = 0.420864
Epoch 16
Validation prc-auc = 0.438536
Epoch 17
Validation prc-auc = 0.411609
Epoch 18
Validation prc-auc = 0.393441
Epoch 19
Loss = 2.7449e-01, PNorm = 68.9771, GNorm = 1.4768, lr_0 = 9.8045e-04
Validation prc-auc = 0.340194
Epoch 20
Validation prc-auc = 0.347184
Epoch 21
Validation prc-auc = 0.396153
Epoch 22
Validation prc-auc = 0.423233
Epoch 23
Validation prc-auc = 0.416993
Epoch 24
Loss = 2.0299e-01, PNorm = 69.1135, GNorm = 1.2989, lr_0 = 9.7207e-04
Validation prc-auc = 0.417549
Epoch 25
Validation prc-auc = 0.392256
Epoch 26
Validation prc-auc = 0.399666
Epoch 27
Validation prc-auc = 0.409890
Epoch 28
Validation prc-auc = 0.417715
Epoch 29
Loss = 3.2788e-01, PNorm = 69.2391, GNorm = 2.4745, lr_0 = 9.6376e-04
Validation prc-auc = 0.428303
Epoch 30
Validation prc-auc = 0.425492
Epoch 31
Validation prc-auc = 0.439595
Epoch 32
Validation prc-auc = 0.425335
Epoch 33
Validation prc-auc = 0.400276
Epoch 34
Loss = 1.7582e-01, PNorm = 69.3646, GNorm = 1.0335, lr_0 = 9.5552e-04
Validation prc-auc = 0.357921
Epoch 35
Validation prc-auc = 0.360668
Epoch 36
Validation prc-auc = 0.420523
Epoch 37
Validation prc-auc = 0.438160
Epoch 38
Validation prc-auc = 0.435357
Epoch 39
Loss = 2.5060e-01, PNorm = 69.4758, GNorm = 3.1434, lr_0 = 9.4735e-04
Validation prc-auc = 0.418953
Epoch 40
Validation prc-auc = 0.419249
Epoch 41
Validation prc-auc = 0.389931
Epoch 42
Validation prc-auc = 0.359627
Epoch 43
Validation prc-auc = 0.349010
Epoch 44
Loss = 2.6597e-01, PNorm = 69.5909, GNorm = 1.6538, lr_0 = 9.3925e-04
Validation prc-auc = 0.348652
Epoch 45
Validation prc-auc = 0.362440
Epoch 46
Validation prc-auc = 0.373094
Epoch 47
Validation prc-auc = 0.393815
Epoch 48
Validation prc-auc = 0.402625
Epoch 49
Loss = 1.5738e-01, PNorm = 69.7166, GNorm = 1.2096, lr_0 = 9.3122e-04
Validation prc-auc = 0.439327
Epoch 50
Validation prc-auc = 0.414480
Epoch 51
Validation prc-auc = 0.359089
Epoch 52
Validation prc-auc = 0.406513
Epoch 53
Validation prc-auc = 0.375453
Epoch 54
Loss = 1.5165e-01, PNorm = 69.8484, GNorm = 2.1970, lr_0 = 9.2326e-04
Validation prc-auc = 0.383487
Epoch 55
Validation prc-auc = 0.387349
Epoch 56
Validation prc-auc = 0.386845
Epoch 57
Validation prc-auc = 0.367215
Epoch 58
Validation prc-auc = 0.347213
Epoch 59
Loss = 2.4054e-01, PNorm = 70.0095, GNorm = 1.3470, lr_0 = 9.1537e-04
Validation prc-auc = 0.382139
Epoch 60
Validation prc-auc = 0.408850
Epoch 61
Validation prc-auc = 0.420303
Epoch 62
Validation prc-auc = 0.424651
Epoch 63
Validation prc-auc = 0.420590
Epoch 64
Loss = 1.1060e-01, PNorm = 70.1481, GNorm = 0.8009, lr_0 = 9.0754e-04
Validation prc-auc = 0.431095
Epoch 65
Validation prc-auc = 0.436044
Epoch 66
Validation prc-auc = 0.434873
Epoch 67
Validation prc-auc = 0.441195
Epoch 68
Validation prc-auc = 0.435534
Epoch 69
Loss = 9.9813e-02, PNorm = 70.3287, GNorm = 1.1959, lr_0 = 8.9978e-04
Validation prc-auc = 0.425423
Epoch 70
Validation prc-auc = 0.424557
Epoch 71
Validation prc-auc = 0.381660
Epoch 72
Validation prc-auc = 0.397457
Epoch 73
Validation prc-auc = 0.382530
Epoch 74
Loss = 7.8810e-02, PNorm = 70.5056, GNorm = 1.5692, lr_0 = 8.9209e-04
Validation prc-auc = 0.330807
Epoch 75
Validation prc-auc = 0.379627
Epoch 76
Validation prc-auc = 0.338539
Epoch 77
Validation prc-auc = 0.329369
Epoch 78
Validation prc-auc = 0.319721
Epoch 79
Loss = 1.8907e-01, PNorm = 70.6625, GNorm = 1.9345, lr_0 = 8.8447e-04
Validation prc-auc = 0.313094
Epoch 80
Validation prc-auc = 0.312607
Epoch 81
Validation prc-auc = 0.304877
Epoch 82
Validation prc-auc = 0.399468
Epoch 83
Validation prc-auc = 0.410644
Epoch 84
Loss = 2.1931e-01, PNorm = 70.8268, GNorm = 1.9673, lr_0 = 8.7691e-04
Validation prc-auc = 0.425163
Epoch 85
Validation prc-auc = 0.428351
Epoch 86
Validation prc-auc = 0.413360
Epoch 87
Validation prc-auc = 0.422002
Epoch 88
Validation prc-auc = 0.431743
Epoch 89
Loss = 1.1110e-01, PNorm = 70.9919, GNorm = 1.3932, lr_0 = 8.6941e-04
Validation prc-auc = 0.400386
Epoch 90
Validation prc-auc = 0.397895
Epoch 91
Validation prc-auc = 0.399289
Epoch 92
Validation prc-auc = 0.397920
Epoch 93
Validation prc-auc = 0.398438
Epoch 94
Loss = 5.4940e-02, PNorm = 71.1321, GNorm = 0.9205, lr_0 = 8.6198e-04
Validation prc-auc = 0.395389
Epoch 95
Validation prc-auc = 0.400815
Epoch 96
Validation prc-auc = 0.388077
Epoch 97
Validation prc-auc = 0.390816
Epoch 98
Validation prc-auc = 0.383850
Epoch 99
Loss = 9.3628e-02, PNorm = 71.2537, GNorm = 2.4549, lr_0 = 8.5461e-04
Validation prc-auc = 0.369530
Epoch 100
Validation prc-auc = 0.320193
Epoch 101
Validation prc-auc = 0.369919
Epoch 102
Validation prc-auc = 0.370408
Epoch 103
Validation prc-auc = 0.372727
Epoch 104
Loss = 1.1978e-01, PNorm = 71.3968, GNorm = 1.9184, lr_0 = 8.4730e-04
Validation prc-auc = 0.332746
Epoch 105
Validation prc-auc = 0.337227
Epoch 106
Validation prc-auc = 0.381125
Epoch 107
Validation prc-auc = 0.377891
Epoch 108
Validation prc-auc = 0.370466
Epoch 109
Loss = 1.1091e-01, PNorm = 71.5645, GNorm = 2.2693, lr_0 = 8.4006e-04
Validation prc-auc = 0.377365
Epoch 110
Validation prc-auc = 0.326468
Epoch 111
Validation prc-auc = 0.371760
Epoch 112
Validation prc-auc = 0.388009
Epoch 113
Validation prc-auc = 0.355065
Epoch 114
Loss = 7.5344e-02, PNorm = 71.7336, GNorm = 1.3092, lr_0 = 8.3288e-04
Validation prc-auc = 0.299965
Epoch 115
Validation prc-auc = 0.299522
Epoch 116
Validation prc-auc = 0.293098
Epoch 117
Validation prc-auc = 0.291761
Epoch 118
Validation prc-auc = 0.286484
Epoch 119
Loss = 3.1292e-02, PNorm = 71.9269, GNorm = 0.4024, lr_0 = 8.2576e-04
Validation prc-auc = 0.266360
Epoch 120
Validation prc-auc = 0.335262
Epoch 121
Validation prc-auc = 0.352633
Epoch 122
Validation prc-auc = 0.348950
Epoch 123
Validation prc-auc = 0.382026
Epoch 124
Loss = 8.1092e-02, PNorm = 72.1094, GNorm = 0.5545, lr_0 = 8.1870e-04
Validation prc-auc = 0.396617
Epoch 125
Validation prc-auc = 0.398452
Epoch 126
Validation prc-auc = 0.409944
Epoch 127
Validation prc-auc = 0.397331
Epoch 128
Validation prc-auc = 0.405630
Epoch 129
Loss = 7.5959e-02, PNorm = 72.3071, GNorm = 0.0733, lr_0 = 8.1170e-04
Validation prc-auc = 0.391872
Epoch 130
Validation prc-auc = 0.410694
Epoch 131
Validation prc-auc = 0.402807
Epoch 132
Validation prc-auc = 0.405052
Epoch 133
Validation prc-auc = 0.397790
Epoch 134
Loss = 2.2271e-02, PNorm = 72.4577, GNorm = 0.4684, lr_0 = 8.0476e-04
Validation prc-auc = 0.399590
Epoch 135
Validation prc-auc = 0.405290
Epoch 136
Validation prc-auc = 0.405373
Epoch 137
Validation prc-auc = 0.399906
Epoch 138
Validation prc-auc = 0.397994
Epoch 139
Loss = 7.4702e-02, PNorm = 72.6123, GNorm = 1.7938, lr_0 = 7.9788e-04
Validation prc-auc = 0.411986
Epoch 140
Validation prc-auc = 0.384140
Epoch 141
Validation prc-auc = 0.366499
Epoch 142
Validation prc-auc = 0.310259
Epoch 143
Validation prc-auc = 0.302243
Epoch 144
Loss = 4.3515e-02, PNorm = 72.7918, GNorm = 1.0786, lr_0 = 7.9106e-04
Validation prc-auc = 0.295104
Epoch 145
Validation prc-auc = 0.368391
Epoch 146
Validation prc-auc = 0.386633
Epoch 147
Validation prc-auc = 0.383259
Epoch 148
Validation prc-auc = 0.390882
Epoch 149
Loss = 8.6961e-02, PNorm = 72.9694, GNorm = 1.1623, lr_0 = 7.8430e-04
Validation prc-auc = 0.407930
Epoch 150
Validation prc-auc = 0.415221
Epoch 151
Validation prc-auc = 0.405843
Epoch 152
Validation prc-auc = 0.408108
Epoch 153
Validation prc-auc = 0.423649
Epoch 154
Loss = 3.9075e-02, PNorm = 73.1305, GNorm = 0.8329, lr_0 = 7.7759e-04
Validation prc-auc = 0.416608
Epoch 155
Validation prc-auc = 0.408459
Epoch 156
Validation prc-auc = 0.394123
Epoch 157
Validation prc-auc = 0.393496
Epoch 158
Validation prc-auc = 0.391320
Epoch 159
Loss = 9.4163e-03, PNorm = 73.2719, GNorm = 0.1951, lr_0 = 7.7095e-04
Validation prc-auc = 0.394439
Epoch 160
Validation prc-auc = 0.401750
Epoch 161
Validation prc-auc = 0.410121
Epoch 162
Validation prc-auc = 0.410659
Epoch 163
Validation prc-auc = 0.410009
Epoch 164
Loss = 7.6196e-03, PNorm = 73.4082, GNorm = 0.1256, lr_0 = 7.6436e-04
Validation prc-auc = 0.391719
Epoch 165
Validation prc-auc = 0.398683
Epoch 166
Validation prc-auc = 0.355893
Epoch 167
Validation prc-auc = 0.349950
Epoch 168
Validation prc-auc = 0.345768
Epoch 169
Loss = 2.9228e-02, PNorm = 73.5157, GNorm = 0.3514, lr_0 = 7.5782e-04
Validation prc-auc = 0.344345
Epoch 170
Validation prc-auc = 0.394583
Epoch 171
Validation prc-auc = 0.398825
Epoch 172
Validation prc-auc = 0.389788
Epoch 173
Validation prc-auc = 0.392126
Epoch 174
Loss = 3.7995e-02, PNorm = 73.6336, GNorm = 0.2346, lr_0 = 7.5134e-04
Validation prc-auc = 0.328468
Epoch 175
Validation prc-auc = 0.325393
Epoch 176
Validation prc-auc = 0.394001
Epoch 177
Validation prc-auc = 0.383953
Epoch 178
Validation prc-auc = 0.380933
Epoch 179
Loss = 8.3383e-03, PNorm = 73.7579, GNorm = 0.4166, lr_0 = 7.4492e-04
Validation prc-auc = 0.374513
Epoch 180
Validation prc-auc = 0.379262
Epoch 181
Validation prc-auc = 0.371107
Epoch 182
Validation prc-auc = 0.399408
Epoch 183
Validation prc-auc = 0.376228
Epoch 184
Loss = 5.1801e-02, PNorm = 73.8464, GNorm = 0.8992, lr_0 = 7.3855e-04
Validation prc-auc = 0.301743
Epoch 185
Validation prc-auc = 0.315056
Epoch 186
Validation prc-auc = 0.320038
Epoch 187
Validation prc-auc = 0.327496
Epoch 188
Validation prc-auc = 0.331144
Epoch 189
Loss = 1.0573e-02, PNorm = 73.9414, GNorm = 0.0714, lr_0 = 7.3224e-04
Validation prc-auc = 0.336510
Epoch 190
Validation prc-auc = 0.338025
Epoch 191
Validation prc-auc = 0.335422
Epoch 192
Validation prc-auc = 0.329253
Epoch 193
Validation prc-auc = 0.324112
Epoch 194
Loss = 1.2479e-02, PNorm = 74.0411, GNorm = 0.4793, lr_0 = 7.2598e-04
Validation prc-auc = 0.318504
Epoch 195
Validation prc-auc = 0.363600
Epoch 196
Validation prc-auc = 0.311199
Epoch 197
Validation prc-auc = 0.359774
Epoch 198
Validation prc-auc = 0.387485
Epoch 199
Loss = 4.3580e-03, PNorm = 74.1547, GNorm = 0.0904, lr_0 = 7.1977e-04
Validation prc-auc = 0.388755
Epoch 200
Validation prc-auc = 0.390644
Epoch 201
Validation prc-auc = 0.392960
Epoch 202
Validation prc-auc = 0.384627
Epoch 203
Validation prc-auc = 0.383126
Epoch 204
Loss = 2.1357e-03, PNorm = 74.2310, GNorm = 0.0366, lr_0 = 7.1362e-04
Validation prc-auc = 0.381909
Epoch 205
Validation prc-auc = 0.384503
Epoch 206
Validation prc-auc = 0.383848
Epoch 207
Validation prc-auc = 0.386859
Epoch 208
Validation prc-auc = 0.383859
Epoch 209
Loss = 9.7798e-03, PNorm = 74.2951, GNorm = 0.1295, lr_0 = 7.0752e-04
Validation prc-auc = 0.365760
Epoch 210
Validation prc-auc = 0.348437
Epoch 211
Validation prc-auc = 0.385398
Epoch 212
Validation prc-auc = 0.393264
Epoch 213
Validation prc-auc = 0.400195
Epoch 214
Loss = 3.5824e-03, PNorm = 74.3508, GNorm = 0.0386, lr_0 = 7.0147e-04
Validation prc-auc = 0.401732
Epoch 215
Validation prc-auc = 0.409391
Epoch 216
Validation prc-auc = 0.330278
Epoch 217
Validation prc-auc = 0.331145
Epoch 218
Validation prc-auc = 0.330601
Epoch 219
Loss = 2.8572e-02, PNorm = 74.4114, GNorm = 0.0826, lr_0 = 6.9548e-04
Validation prc-auc = 0.328648
Epoch 220
Validation prc-auc = 0.327476
Epoch 221
Validation prc-auc = 0.321389
Epoch 222
Validation prc-auc = 0.319964
Epoch 223
Validation prc-auc = 0.319447
Epoch 224
Loss = 1.4627e-02, PNorm = 74.4939, GNorm = 0.6299, lr_0 = 6.8953e-04
Validation prc-auc = 0.359597
Epoch 225
Validation prc-auc = 0.377094
Epoch 226
Validation prc-auc = 0.376672
Epoch 227
Validation prc-auc = 0.383538
Epoch 228
Validation prc-auc = 0.371751
Epoch 229
Loss = 4.1242e-03, PNorm = 74.5848, GNorm = 0.0270, lr_0 = 6.8364e-04
Validation prc-auc = 0.373765
Epoch 230
Validation prc-auc = 0.372987
Epoch 231
Validation prc-auc = 0.368914
Epoch 232
Validation prc-auc = 0.367973
Epoch 233
Validation prc-auc = 0.375001
Epoch 234
Loss = 1.7600e-02, PNorm = 74.6604, GNorm = 1.0323, lr_0 = 6.7779e-04
Validation prc-auc = 0.377216
Epoch 235
Validation prc-auc = 0.352564
Epoch 236
Validation prc-auc = 0.354908
Epoch 237
Validation prc-auc = 0.324850
Epoch 238
Validation prc-auc = 0.324082
Epoch 239
Loss = 3.6754e-03, PNorm = 74.7076, GNorm = 0.0972, lr_0 = 6.7200e-04
Validation prc-auc = 0.327977
Epoch 240
Validation prc-auc = 0.331542
Epoch 241
Validation prc-auc = 0.330907
Epoch 242
Validation prc-auc = 0.378652
Epoch 243
Validation prc-auc = 0.338328
Epoch 244
Loss = 2.5398e-02, PNorm = 74.7738, GNorm = 0.3490, lr_0 = 6.6625e-04
Validation prc-auc = 0.345063
Epoch 245
Validation prc-auc = 0.338615
Epoch 246
Validation prc-auc = 0.387801
Epoch 247
Validation prc-auc = 0.379511
Epoch 248
Validation prc-auc = 0.381111
Epoch 249
Loss = 2.1183e-03, PNorm = 74.8508, GNorm = 0.0661, lr_0 = 6.6056e-04
Validation prc-auc = 0.380117
Epoch 250
Validation prc-auc = 0.374077
Epoch 251
Validation prc-auc = 0.381466
Epoch 252
Validation prc-auc = 0.395692
Epoch 253
Validation prc-auc = 0.390909
Epoch 254
Loss = 1.4680e-02, PNorm = 74.9123, GNorm = 0.6500, lr_0 = 6.5491e-04
Validation prc-auc = 0.385580
Epoch 255
Validation prc-auc = 0.360575
Epoch 256
Validation prc-auc = 0.342597
Epoch 257
Validation prc-auc = 0.329328
Epoch 258
Validation prc-auc = 0.361105
Epoch 259
Loss = 2.4085e-03, PNorm = 74.9841, GNorm = 0.0130, lr_0 = 6.4931e-04
Validation prc-auc = 0.360514
Epoch 260
Validation prc-auc = 0.369318
Epoch 261
Validation prc-auc = 0.384180
Epoch 262
Validation prc-auc = 0.382995
Epoch 263
Validation prc-auc = 0.392772
Epoch 264
Loss = 1.3541e-03, PNorm = 75.0257, GNorm = 0.0207, lr_0 = 6.4376e-04
Validation prc-auc = 0.401286
Epoch 265
Validation prc-auc = 0.400759
Epoch 266
Validation prc-auc = 0.403630
Epoch 267
Validation prc-auc = 0.404119
Epoch 268
Validation prc-auc = 0.404984
Epoch 269
Loss = 2.4621e-03, PNorm = 75.0588, GNorm = 0.1328, lr_0 = 6.3826e-04
Validation prc-auc = 0.390149
Epoch 270
Validation prc-auc = 0.391650
Epoch 271
Validation prc-auc = 0.395130
Epoch 272
Validation prc-auc = 0.400713
Epoch 273
Validation prc-auc = 0.408213
Epoch 274
Loss = 2.1560e-03, PNorm = 75.0852, GNorm = 0.1236, lr_0 = 6.3280e-04
Validation prc-auc = 0.408116
Epoch 275
Validation prc-auc = 0.406378
Epoch 276
Validation prc-auc = 0.415447
Epoch 277
Validation prc-auc = 0.408475
Epoch 278
Validation prc-auc = 0.410793
Epoch 279
Loss = 1.6823e-02, PNorm = 75.0965, GNorm = 0.2809, lr_0 = 6.2739e-04
Validation prc-auc = 0.412347
Epoch 280
Validation prc-auc = 0.413059
Epoch 281
Validation prc-auc = 0.380158
Epoch 282
Validation prc-auc = 0.375611
Epoch 283
Validation prc-auc = 0.369109
Epoch 284
Loss = 2.0668e-02, PNorm = 75.1421, GNorm = 0.2293, lr_0 = 6.2203e-04
Validation prc-auc = 0.326568
Epoch 285
Validation prc-auc = 0.327918
Epoch 286
Validation prc-auc = 0.327075
Epoch 287
Validation prc-auc = 0.327799
Epoch 288
Validation prc-auc = 0.329620
Epoch 289
Loss = 2.9660e-03, PNorm = 75.1884, GNorm = 0.0847, lr_0 = 6.1671e-04
Validation prc-auc = 0.331007
Epoch 290
Validation prc-auc = 0.331142
Epoch 291
Validation prc-auc = 0.334057
Epoch 292
Validation prc-auc = 0.385086
Epoch 293
Validation prc-auc = 0.385708
Epoch 294
Loss = 3.0117e-03, PNorm = 75.2204, GNorm = 0.0147, lr_0 = 6.1144e-04
Validation prc-auc = 0.385545
Epoch 295
Validation prc-auc = 0.385589
Epoch 296
Validation prc-auc = 0.385906
Epoch 297
Validation prc-auc = 0.386082
Epoch 298
Validation prc-auc = 0.386539
Epoch 299
Loss = 9.2982e-03, PNorm = 75.2479, GNorm = 0.5031, lr_0 = 6.0621e-04
Validation prc-auc = 0.386259
Model 0 best validation prc-auc = 0.467908 on epoch 9
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.481311
Ensemble test prc-auc = 0.481311
Fold 3
Splitting data with seed 3
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.25, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1400, bias=False)
        (W_h): Linear(in_features=1400, out_features=1400, bias=False)
        (W_o): Linear(in_features=1533, out_features=1400, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.25, inplace=False)
    (1): Linear(in_features=1700, out_features=1400, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.25, inplace=False)
    (4): Linear(in_features=1400, out_features=1, bias=True)
  )
)
Number of parameters = 6,696,201
Moving model to cuda
Epoch 0
Validation prc-auc = 0.463229
Epoch 1
Validation prc-auc = 0.441332
Epoch 2
Validation prc-auc = 0.444412
Epoch 3
Validation prc-auc = 0.444687
Epoch 4
Loss = 5.7224e-01, PNorm = 68.3943, GNorm = 3.9506, lr_0 = 6.5000e-04
Validation prc-auc = 0.480454
Epoch 5
Validation prc-auc = 0.431195
Epoch 6
Validation prc-auc = 0.436536
Epoch 7
Validation prc-auc = 0.419718
Epoch 8
Validation prc-auc = 0.393166
Epoch 9
Loss = 4.3296e-01, PNorm = 68.5914, GNorm = 2.2034, lr_0 = 9.9743e-04
Validation prc-auc = 0.395585
Epoch 10
Validation prc-auc = 0.434959
Epoch 11
Validation prc-auc = 0.396699
Epoch 12
Validation prc-auc = 0.423234
Epoch 13
Validation prc-auc = 0.426158
Epoch 14
Loss = 3.8508e-01, PNorm = 68.7975, GNorm = 1.5417, lr_0 = 9.8890e-04
Validation prc-auc = 0.472045
Epoch 15
Validation prc-auc = 0.468259
Epoch 16
Validation prc-auc = 0.432226
Epoch 17
Validation prc-auc = 0.419343
Epoch 18
Validation prc-auc = 0.417211
Epoch 19
Loss = 3.4319e-01, PNorm = 68.9528, GNorm = 2.0299, lr_0 = 9.8045e-04
Validation prc-auc = 0.428240
Epoch 20
Validation prc-auc = 0.440456
Epoch 21
Validation prc-auc = 0.475350
Epoch 22
Validation prc-auc = 0.482635
Epoch 23
Validation prc-auc = 0.440968
Epoch 24
Loss = 2.9206e-01, PNorm = 69.0692, GNorm = 2.0105, lr_0 = 9.7207e-04
Validation prc-auc = 0.389962
Epoch 25
Validation prc-auc = 0.312446
Epoch 26
Validation prc-auc = 0.293698
Epoch 27
Validation prc-auc = 0.288140
Epoch 28
Validation prc-auc = 0.299687
Epoch 29
Loss = 2.3260e-01, PNorm = 69.1821, GNorm = 2.6659, lr_0 = 9.6376e-04
Validation prc-auc = 0.311639
Epoch 30
Validation prc-auc = 0.321919
Epoch 31
Validation prc-auc = 0.324497
Epoch 32
Validation prc-auc = 0.326392
Epoch 33
Validation prc-auc = 0.321135
Epoch 34
Loss = 1.9161e-01, PNorm = 69.3105, GNorm = 1.8691, lr_0 = 9.5552e-04
Validation prc-auc = 0.394940
Epoch 35
Validation prc-auc = 0.358519
Epoch 36
Validation prc-auc = 0.397521
Epoch 37
Validation prc-auc = 0.355173
Epoch 38
Validation prc-auc = 0.346070
Epoch 39
Loss = 1.7332e-01, PNorm = 69.4340, GNorm = 1.2143, lr_0 = 9.4735e-04
Validation prc-auc = 0.357625
Epoch 40
Validation prc-auc = 0.377772
Epoch 41
Validation prc-auc = 0.432889
Epoch 42
Validation prc-auc = 0.384657
Epoch 43
Validation prc-auc = 0.375985
Epoch 44
Loss = 1.9406e-01, PNorm = 69.5593, GNorm = 0.9926, lr_0 = 9.3925e-04
Validation prc-auc = 0.335447
Epoch 45
Validation prc-auc = 0.318249
Epoch 46
Validation prc-auc = 0.311305
Epoch 47
Validation prc-auc = 0.339974
Epoch 48
Validation prc-auc = 0.348325
Epoch 49
Loss = 1.9821e-01, PNorm = 69.6942, GNorm = 2.3118, lr_0 = 9.3122e-04
Validation prc-auc = 0.379926
Epoch 50
Validation prc-auc = 0.410119
Epoch 51
Validation prc-auc = 0.395096
Epoch 52
Validation prc-auc = 0.392203
Epoch 53
Validation prc-auc = 0.381253
Epoch 54
Loss = 1.3057e-01, PNorm = 69.8215, GNorm = 1.3307, lr_0 = 9.2326e-04
Validation prc-auc = 0.296535
Epoch 55
Validation prc-auc = 0.299439
Epoch 56
Validation prc-auc = 0.293000
Epoch 57
Validation prc-auc = 0.357057
Epoch 58
Validation prc-auc = 0.367063
Epoch 59
Loss = 1.8734e-01, PNorm = 69.9805, GNorm = 1.7984, lr_0 = 9.1537e-04
Validation prc-auc = 0.385814
Epoch 60
Validation prc-auc = 0.395615
Epoch 61
Validation prc-auc = 0.393832
Epoch 62
Validation prc-auc = 0.380340
Epoch 63
Validation prc-auc = 0.396994
Epoch 64
Loss = 1.7341e-01, PNorm = 70.1593, GNorm = 1.3175, lr_0 = 9.0754e-04
Validation prc-auc = 0.407287
Epoch 65
Validation prc-auc = 0.412116
Epoch 66
Validation prc-auc = 0.401846
Epoch 67
Validation prc-auc = 0.392154
Epoch 68
Validation prc-auc = 0.384150
Epoch 69
Loss = 1.4633e-01, PNorm = 70.3335, GNorm = 0.9550, lr_0 = 8.9978e-04
Validation prc-auc = 0.342830
Epoch 70
Validation prc-auc = 0.350963
Epoch 71
Validation prc-auc = 0.356286
Epoch 72
Validation prc-auc = 0.357250
Epoch 73
Validation prc-auc = 0.349810
Epoch 74
Loss = 8.0189e-02, PNorm = 70.4762, GNorm = 1.1519, lr_0 = 8.9209e-04
Validation prc-auc = 0.354075
Epoch 75
Validation prc-auc = 0.389345
Epoch 76
Validation prc-auc = 0.345067
Epoch 77
Validation prc-auc = 0.384512
Epoch 78
Validation prc-auc = 0.322985
Epoch 79
Loss = 1.2008e-01, PNorm = 70.6121, GNorm = 1.2201, lr_0 = 8.8447e-04
Validation prc-auc = 0.331159
Epoch 80
Validation prc-auc = 0.322301
Epoch 81
Validation prc-auc = 0.337556
Epoch 82
Validation prc-auc = 0.330396
Epoch 83
Validation prc-auc = 0.350521
Epoch 84
Loss = 8.3069e-02, PNorm = 70.7916, GNorm = 1.5784, lr_0 = 8.7691e-04
Validation prc-auc = 0.359018
Epoch 85
Validation prc-auc = 0.362043
Epoch 86
Validation prc-auc = 0.372362
Epoch 87
Validation prc-auc = 0.374228
Epoch 88
Validation prc-auc = 0.363382
Epoch 89
Loss = 2.0473e-01, PNorm = 70.9636, GNorm = 1.9933, lr_0 = 8.6941e-04
Validation prc-auc = 0.359867
Epoch 90
Validation prc-auc = 0.352863
Epoch 91
Validation prc-auc = 0.344658
Epoch 92
Validation prc-auc = 0.342558
Epoch 93
Validation prc-auc = 0.335906
Epoch 94
Loss = 1.0749e-01, PNorm = 71.1320, GNorm = 1.4211, lr_0 = 8.6198e-04
Validation prc-auc = 0.351975
Epoch 95
Validation prc-auc = 0.359991
Epoch 96
Validation prc-auc = 0.425681
Epoch 97
Validation prc-auc = 0.422537
Epoch 98
Validation prc-auc = 0.414058
Epoch 99
Loss = 4.7678e-02, PNorm = 71.3291, GNorm = 0.8815, lr_0 = 8.5461e-04
Validation prc-auc = 0.430351
Epoch 100
Validation prc-auc = 0.423284
Epoch 101
Validation prc-auc = 0.398088
Epoch 102
Validation prc-auc = 0.407236
Epoch 103
Validation prc-auc = 0.390460
Epoch 104
Loss = 7.0576e-02, PNorm = 71.5174, GNorm = 0.9797, lr_0 = 8.4730e-04
Validation prc-auc = 0.390706
Epoch 105
Validation prc-auc = 0.374283
Epoch 106
Validation prc-auc = 0.372588
Epoch 107
Validation prc-auc = 0.393039
Epoch 108
Validation prc-auc = 0.410693
Epoch 109
Loss = 7.0839e-02, PNorm = 71.7137, GNorm = 1.3682, lr_0 = 8.4006e-04
Validation prc-auc = 0.401481
Epoch 110
Validation prc-auc = 0.404901
Epoch 111
Validation prc-auc = 0.428838
Epoch 112
Validation prc-auc = 0.353779
Epoch 113
Validation prc-auc = 0.404423
Epoch 114
Loss = 6.8024e-02, PNorm = 71.9127, GNorm = 0.9842, lr_0 = 8.3288e-04
Validation prc-auc = 0.418484
Epoch 115
Validation prc-auc = 0.417160
Epoch 116
Validation prc-auc = 0.433965
Epoch 117
Validation prc-auc = 0.430849
Epoch 118
Validation prc-auc = 0.429051
Epoch 119
Loss = 6.1512e-02, PNorm = 72.1130, GNorm = 0.6904, lr_0 = 8.2576e-04
Validation prc-auc = 0.429533
Epoch 120
Validation prc-auc = 0.435147
Epoch 121
Validation prc-auc = 0.378884
Epoch 122
Validation prc-auc = 0.388661
Epoch 123
Validation prc-auc = 0.381478
Epoch 124
Loss = 6.3006e-02, PNorm = 72.2675, GNorm = 0.4500, lr_0 = 8.1870e-04
Validation prc-auc = 0.356510
Epoch 125
Validation prc-auc = 0.399713
Epoch 126
Validation prc-auc = 0.386104
Epoch 127
Validation prc-auc = 0.383214
Epoch 128
Validation prc-auc = 0.370802
Epoch 129
Loss = 3.0140e-02, PNorm = 72.4377, GNorm = 0.3653, lr_0 = 8.1170e-04
Validation prc-auc = 0.397304
Epoch 130
Validation prc-auc = 0.388029
Epoch 131
Validation prc-auc = 0.383982
Epoch 132
Validation prc-auc = 0.382407
Epoch 133
Validation prc-auc = 0.389305
Epoch 134
Loss = 6.0441e-02, PNorm = 72.6196, GNorm = 0.8505, lr_0 = 8.0476e-04
Validation prc-auc = 0.388708
Epoch 135
Validation prc-auc = 0.397980
Epoch 136
Validation prc-auc = 0.397166
Epoch 137
Validation prc-auc = 0.388091
Epoch 138
Validation prc-auc = 0.386838
Epoch 139
Loss = 3.7947e-02, PNorm = 72.7888, GNorm = 0.5081, lr_0 = 7.9788e-04
Validation prc-auc = 0.396329
Epoch 140
Validation prc-auc = 0.395344
Epoch 141
Validation prc-auc = 0.387011
Epoch 142
Validation prc-auc = 0.377720
Epoch 143
Validation prc-auc = 0.372992
Epoch 144
Loss = 3.3298e-02, PNorm = 72.9294, GNorm = 1.1055, lr_0 = 7.9106e-04
Validation prc-auc = 0.352691
Epoch 145
Validation prc-auc = 0.311538
Epoch 146
Validation prc-auc = 0.312525
Epoch 147
Validation prc-auc = 0.354957
Epoch 148
Validation prc-auc = 0.361701
Epoch 149
Loss = 7.3504e-02, PNorm = 73.0769, GNorm = 0.9803, lr_0 = 7.8430e-04
Validation prc-auc = 0.356141
Epoch 150
Validation prc-auc = 0.310419
Epoch 151
Validation prc-auc = 0.358118
Epoch 152
Validation prc-auc = 0.354792
Epoch 153
Validation prc-auc = 0.386324
Epoch 154
Loss = 4.4406e-02, PNorm = 73.2765, GNorm = 1.8947, lr_0 = 7.7759e-04
Validation prc-auc = 0.384264
Epoch 155
Validation prc-auc = 0.332785
Epoch 156
Validation prc-auc = 0.388804
Epoch 157
Validation prc-auc = 0.405140
Epoch 158
Validation prc-auc = 0.404266
Epoch 159
Loss = 3.7811e-02, PNorm = 73.4860, GNorm = 0.3180, lr_0 = 7.7095e-04
Validation prc-auc = 0.383187
Epoch 160
Validation prc-auc = 0.358522
Epoch 161
Validation prc-auc = 0.347664
Epoch 162
Validation prc-auc = 0.334049
Epoch 163
Validation prc-auc = 0.338420
Epoch 164
Loss = 8.5443e-02, PNorm = 73.6725, GNorm = 0.8533, lr_0 = 7.6436e-04
Validation prc-auc = 0.324349
Epoch 165
Validation prc-auc = 0.376312
Epoch 166
Validation prc-auc = 0.400753
Epoch 167
Validation prc-auc = 0.397272
Epoch 168
Validation prc-auc = 0.393744
Epoch 169
Loss = 2.2215e-02, PNorm = 73.8477, GNorm = 0.6511, lr_0 = 7.5782e-04
Validation prc-auc = 0.390393
Epoch 170
Validation prc-auc = 0.387429
Epoch 171
Validation prc-auc = 0.382567
Epoch 172
Validation prc-auc = 0.417613
Epoch 173
Validation prc-auc = 0.403304
Epoch 174
Loss = 9.0234e-02, PNorm = 73.9762, GNorm = 1.9051, lr_0 = 7.5134e-04
Validation prc-auc = 0.391981
Epoch 175
Validation prc-auc = 0.367529
Epoch 176
Validation prc-auc = 0.316414
Epoch 177
Validation prc-auc = 0.302575
Epoch 178
Validation prc-auc = 0.298170
Epoch 179
Loss = 1.7164e-02, PNorm = 74.0759, GNorm = 0.2640, lr_0 = 7.4492e-04
Validation prc-auc = 0.298238
Epoch 180
Validation prc-auc = 0.299141
Epoch 181
Validation prc-auc = 0.309743
Epoch 182
Validation prc-auc = 0.318538
Epoch 183
Validation prc-auc = 0.369386
Epoch 184
Loss = 4.8897e-03, PNorm = 74.1950, GNorm = 0.1108, lr_0 = 7.3855e-04
Validation prc-auc = 0.408703
Epoch 185
Validation prc-auc = 0.410174
Epoch 186
Validation prc-auc = 0.411204
Epoch 187
Validation prc-auc = 0.406973
Epoch 188
Validation prc-auc = 0.404885
Epoch 189
Loss = 1.3156e-02, PNorm = 74.2944, GNorm = 0.1965, lr_0 = 7.3224e-04
Validation prc-auc = 0.377715
Epoch 190
Validation prc-auc = 0.395876
Epoch 191
Validation prc-auc = 0.371833
Epoch 192
Validation prc-auc = 0.412942
Epoch 193
Validation prc-auc = 0.383026
Epoch 194
Loss = 9.6925e-03, PNorm = 74.3730, GNorm = 0.1683, lr_0 = 7.2598e-04
Validation prc-auc = 0.330856
Epoch 195
Validation prc-auc = 0.329722
Epoch 196
Validation prc-auc = 0.332278
Epoch 197
Validation prc-auc = 0.332327
Epoch 198
Validation prc-auc = 0.330431
Epoch 199
Loss = 2.0847e-02, PNorm = 74.4427, GNorm = 0.7605, lr_0 = 7.1977e-04
Validation prc-auc = 0.381317
Epoch 200
Validation prc-auc = 0.410732
Epoch 201
Validation prc-auc = 0.410967
Epoch 202
Validation prc-auc = 0.401598
Epoch 203
Validation prc-auc = 0.406663
Epoch 204
Loss = 4.5376e-03, PNorm = 74.5116, GNorm = 0.2951, lr_0 = 7.1362e-04
Validation prc-auc = 0.406904
Epoch 205
Validation prc-auc = 0.395226
Epoch 206
Validation prc-auc = 0.393060
Epoch 207
Validation prc-auc = 0.387313
Epoch 208
Validation prc-auc = 0.393916
Epoch 209
Loss = 8.1186e-03, PNorm = 74.5758, GNorm = 0.0972, lr_0 = 7.0752e-04
Validation prc-auc = 0.397526
Epoch 210
Validation prc-auc = 0.397479
Epoch 211
Validation prc-auc = 0.398489
Epoch 212
Validation prc-auc = 0.398563
Epoch 213
Validation prc-auc = 0.393004
Epoch 214
Loss = 1.9196e-02, PNorm = 74.6243, GNorm = 0.5630, lr_0 = 7.0147e-04
Validation prc-auc = 0.399697
Epoch 215
Validation prc-auc = 0.371214
Epoch 216
Validation prc-auc = 0.371985
Epoch 217
Validation prc-auc = 0.363296
Epoch 218
Validation prc-auc = 0.357539
Epoch 219
Loss = 5.9901e-03, PNorm = 74.6920, GNorm = 0.2639, lr_0 = 6.9548e-04
Validation prc-auc = 0.354843
Epoch 220
Validation prc-auc = 0.317306
Epoch 221
Validation prc-auc = 0.377246
Epoch 222
Validation prc-auc = 0.374797
Epoch 223
Validation prc-auc = 0.393176
Epoch 224
Loss = 1.3745e-02, PNorm = 74.7781, GNorm = 1.0951, lr_0 = 6.8953e-04
Validation prc-auc = 0.365945
Epoch 225
Validation prc-auc = 0.388926
Epoch 226
Validation prc-auc = 0.389124
Epoch 227
Validation prc-auc = 0.374945
Epoch 228
Validation prc-auc = 0.391114
Epoch 229
Loss = 4.8702e-02, PNorm = 74.8610, GNorm = 0.8857, lr_0 = 6.8364e-04
Validation prc-auc = 0.392421
Epoch 230
Validation prc-auc = 0.354989
Epoch 231
Validation prc-auc = 0.297903
Epoch 232
Validation prc-auc = 0.334158
Epoch 233
Validation prc-auc = 0.365444
Epoch 234
Loss = 7.6140e-02, PNorm = 75.0087, GNorm = 1.9022, lr_0 = 6.7779e-04
Validation prc-auc = 0.303431
Epoch 235
Validation prc-auc = 0.330296
Epoch 236
Validation prc-auc = 0.342891
Epoch 237
Validation prc-auc = 0.346298
Epoch 238
Validation prc-auc = 0.394193
Epoch 239
Loss = 5.7716e-02, PNorm = 75.2040, GNorm = 1.2902, lr_0 = 6.7200e-04
Validation prc-auc = 0.415765
Epoch 240
Validation prc-auc = 0.386359
Epoch 241
Validation prc-auc = 0.329683
Epoch 242
Validation prc-auc = 0.331380
Epoch 243
Validation prc-auc = 0.323904
Epoch 244
Loss = 2.7959e-02, PNorm = 75.3921, GNorm = 0.3686, lr_0 = 6.6625e-04
Validation prc-auc = 0.327609
Epoch 245
Validation prc-auc = 0.328321
Epoch 246
Validation prc-auc = 0.401542
Epoch 247
Validation prc-auc = 0.402865
Epoch 248
Validation prc-auc = 0.375588
Epoch 249
Loss = 1.0572e-02, PNorm = 75.5332, GNorm = 0.1452, lr_0 = 6.6056e-04
Validation prc-auc = 0.334474
Epoch 250
Validation prc-auc = 0.357338
Epoch 251
Validation prc-auc = 0.379875
Epoch 252
Validation prc-auc = 0.378232
Epoch 253
Validation prc-auc = 0.376237
Epoch 254
Loss = 8.8834e-03, PNorm = 75.6231, GNorm = 0.1214, lr_0 = 6.5491e-04
Validation prc-auc = 0.376414
Epoch 255
Validation prc-auc = 0.377481
Epoch 256
Validation prc-auc = 0.378907
Epoch 257
Validation prc-auc = 0.391104
Epoch 258
Validation prc-auc = 0.394065
Epoch 259
Loss = 1.1021e-02, PNorm = 75.6963, GNorm = 0.3246, lr_0 = 6.4931e-04
Validation prc-auc = 0.395766
Epoch 260
Validation prc-auc = 0.397083
Epoch 261
Validation prc-auc = 0.395942
Epoch 262
Validation prc-auc = 0.408283
Epoch 263
Validation prc-auc = 0.414234
Epoch 264
Loss = 8.4861e-03, PNorm = 75.7473, GNorm = 0.1225, lr_0 = 6.4376e-04
Validation prc-auc = 0.414489
Epoch 265
Validation prc-auc = 0.407870
Epoch 266
Validation prc-auc = 0.400580
Epoch 267
Validation prc-auc = 0.390914
Epoch 268
Validation prc-auc = 0.389663
Epoch 269
Loss = 5.2851e-03, PNorm = 75.7855, GNorm = 0.1248, lr_0 = 6.3826e-04
Validation prc-auc = 0.379203
Epoch 270
Validation prc-auc = 0.378810
Epoch 271
Validation prc-auc = 0.377027
Epoch 272
Validation prc-auc = 0.377217
Epoch 273
Validation prc-auc = 0.377297
Epoch 274
Loss = 6.1236e-03, PNorm = 75.8427, GNorm = 0.3497, lr_0 = 6.3280e-04
Validation prc-auc = 0.379719
Epoch 275
Validation prc-auc = 0.388374
Epoch 276
Validation prc-auc = 0.388917
Epoch 277
Validation prc-auc = 0.379017
Epoch 278
Validation prc-auc = 0.381337
Epoch 279
Loss = 2.2755e-03, PNorm = 75.8935, GNorm = 0.0599, lr_0 = 6.2739e-04
Validation prc-auc = 0.380788
Epoch 280
Validation prc-auc = 0.380341
Epoch 281
Validation prc-auc = 0.378984
Epoch 282
Validation prc-auc = 0.377839
Epoch 283
Validation prc-auc = 0.386880
Epoch 284
Loss = 2.6904e-03, PNorm = 75.9347, GNorm = 0.0710, lr_0 = 6.2203e-04
Validation prc-auc = 0.386304
Epoch 285
Validation prc-auc = 0.384893
Epoch 286
Validation prc-auc = 0.386381
Epoch 287
Validation prc-auc = 0.388105
Epoch 288
Validation prc-auc = 0.388955
Epoch 289
Loss = 2.8561e-03, PNorm = 75.9643, GNorm = 0.1228, lr_0 = 6.1671e-04
Validation prc-auc = 0.382422
Epoch 290
Validation prc-auc = 0.386072
Epoch 291
Validation prc-auc = 0.381859
Epoch 292
Validation prc-auc = 0.379234
Epoch 293
Validation prc-auc = 0.379835
Epoch 294
Loss = 2.4613e-03, PNorm = 76.0181, GNorm = 0.0230, lr_0 = 6.1144e-04
Validation prc-auc = 0.374833
Epoch 295
Validation prc-auc = 0.375357
Epoch 296
Validation prc-auc = 0.384546
Epoch 297
Validation prc-auc = 0.398448
Epoch 298
Validation prc-auc = 0.373923
Epoch 299
Loss = 1.5116e-02, PNorm = 76.0539, GNorm = 0.0637, lr_0 = 6.0621e-04
Validation prc-auc = 0.376587
Model 0 best validation prc-auc = 0.482635 on epoch 22
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.584351
Ensemble test prc-auc = 0.584351
Fold 4
Splitting data with seed 4
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.25, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1400, bias=False)
        (W_h): Linear(in_features=1400, out_features=1400, bias=False)
        (W_o): Linear(in_features=1533, out_features=1400, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.25, inplace=False)
    (1): Linear(in_features=1700, out_features=1400, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.25, inplace=False)
    (4): Linear(in_features=1400, out_features=1, bias=True)
  )
)
Number of parameters = 6,696,201
Moving model to cuda
Epoch 0
Validation prc-auc = 0.365221
Epoch 1
Validation prc-auc = 0.430239
Epoch 2
Validation prc-auc = 0.451210
Epoch 3
Validation prc-auc = 0.446474
Epoch 4
Loss = 6.1654e-01, PNorm = 68.3975, GNorm = 5.4157, lr_0 = 6.5000e-04
Validation prc-auc = 0.459261
Epoch 5
Validation prc-auc = 0.460721
Epoch 6
Validation prc-auc = 0.457519
Epoch 7
Validation prc-auc = 0.431112
Epoch 8
Validation prc-auc = 0.414431
Epoch 9
Loss = 4.1196e-01, PNorm = 68.6127, GNorm = 2.3730, lr_0 = 9.9743e-04
Validation prc-auc = 0.364811
Epoch 10
Validation prc-auc = 0.380621
Epoch 11
Validation prc-auc = 0.404640
Epoch 12
Validation prc-auc = 0.416574
Epoch 13
Validation prc-auc = 0.416391
Epoch 14
Loss = 4.2318e-01, PNorm = 68.8415, GNorm = 2.2206, lr_0 = 9.8890e-04
Validation prc-auc = 0.424212
Epoch 15
Validation prc-auc = 0.382106
Epoch 16
Validation prc-auc = 0.343389
Epoch 17
Validation prc-auc = 0.352664
Epoch 18
Validation prc-auc = 0.360379
Epoch 19
Loss = 2.7437e-01, PNorm = 69.0100, GNorm = 1.4619, lr_0 = 9.8045e-04
Validation prc-auc = 0.367475
Epoch 20
Validation prc-auc = 0.389099
Epoch 21
Validation prc-auc = 0.384112
Epoch 22
Validation prc-auc = 0.364463
Epoch 23
Validation prc-auc = 0.375906
Epoch 24
Loss = 3.1438e-01, PNorm = 69.1424, GNorm = 2.2714, lr_0 = 9.7207e-04
Validation prc-auc = 0.404410
Epoch 25
Validation prc-auc = 0.407628
Epoch 26
Validation prc-auc = 0.402066
Epoch 27
Validation prc-auc = 0.403783
Epoch 28
Validation prc-auc = 0.395744
Epoch 29
Loss = 3.6490e-01, PNorm = 69.2552, GNorm = 3.4557, lr_0 = 9.6376e-04
Validation prc-auc = 0.320674
Epoch 30
Validation prc-auc = 0.302841
Epoch 31
Validation prc-auc = 0.310853
Epoch 32
Validation prc-auc = 0.344117
Epoch 33
Validation prc-auc = 0.369261
Epoch 34
Loss = 2.2669e-01, PNorm = 69.3618, GNorm = 1.3694, lr_0 = 9.5552e-04
Validation prc-auc = 0.394975
Epoch 35
Validation prc-auc = 0.395809
Epoch 36
Validation prc-auc = 0.399498
Epoch 37
Validation prc-auc = 0.386316
Epoch 38
Validation prc-auc = 0.367874
Epoch 39
Loss = 1.7731e-01, PNorm = 69.4663, GNorm = 1.0792, lr_0 = 9.4735e-04
Validation prc-auc = 0.359445
Epoch 40
Validation prc-auc = 0.371897
Epoch 41
Validation prc-auc = 0.384015
Epoch 42
Validation prc-auc = 0.379533
Epoch 43
Validation prc-auc = 0.387390
Epoch 44
Loss = 1.8517e-01, PNorm = 69.5848, GNorm = 1.6131, lr_0 = 9.3925e-04
Validation prc-auc = 0.344514
Epoch 45
Validation prc-auc = 0.386738
Epoch 46
Validation prc-auc = 0.338264
Epoch 47
Validation prc-auc = 0.327265
Epoch 48
Validation prc-auc = 0.327554
Epoch 49
Loss = 1.2257e-01, PNorm = 69.7154, GNorm = 0.7891, lr_0 = 9.3122e-04
Validation prc-auc = 0.359387
Epoch 50
Validation prc-auc = 0.345625
Epoch 51
Validation prc-auc = 0.380301
Epoch 52
Validation prc-auc = 0.391719
Epoch 53
Validation prc-auc = 0.378483
Epoch 54
Loss = 1.0883e-01, PNorm = 69.8610, GNorm = 0.8806, lr_0 = 9.2326e-04
Validation prc-auc = 0.369246
Epoch 55
Validation prc-auc = 0.373227
Epoch 56
Validation prc-auc = 0.388056
Epoch 57
Validation prc-auc = 0.393744
Epoch 58
Validation prc-auc = 0.382031
Epoch 59
Loss = 2.6559e-01, PNorm = 69.9762, GNorm = 2.9593, lr_0 = 9.1537e-04
Validation prc-auc = 0.398440
Epoch 60
Validation prc-auc = 0.359103
Epoch 61
Validation prc-auc = 0.374843
Epoch 62
Validation prc-auc = 0.368736
Epoch 63
Validation prc-auc = 0.357735
Epoch 64
Loss = 1.1930e-01, PNorm = 70.1202, GNorm = 1.2821, lr_0 = 9.0754e-04
Validation prc-auc = 0.366587
Epoch 65
Validation prc-auc = 0.364178
Epoch 66
Validation prc-auc = 0.357484
Epoch 67
Validation prc-auc = 0.358246
Epoch 68
Validation prc-auc = 0.369637
Epoch 69
Loss = 1.2769e-01, PNorm = 70.2776, GNorm = 0.6489, lr_0 = 8.9978e-04
Validation prc-auc = 0.414635
Epoch 70
Validation prc-auc = 0.350180
Epoch 71
Validation prc-auc = 0.365340
Epoch 72
Validation prc-auc = 0.407552
Epoch 73
Validation prc-auc = 0.406834
Epoch 74
Loss = 1.0591e-01, PNorm = 70.4590, GNorm = 0.9788, lr_0 = 8.9209e-04
Validation prc-auc = 0.428380
Epoch 75
Validation prc-auc = 0.411139
Epoch 76
Validation prc-auc = 0.395009
Epoch 77
Validation prc-auc = 0.391146
Epoch 78
Validation prc-auc = 0.386460
Epoch 79
Loss = 8.4888e-02, PNorm = 70.6666, GNorm = 0.9826, lr_0 = 8.8447e-04
Validation prc-auc = 0.347227
Epoch 80
Validation prc-auc = 0.338077
Epoch 81
Validation prc-auc = 0.346155
Epoch 82
Validation prc-auc = 0.353124
Epoch 83
Validation prc-auc = 0.352855
Epoch 84
Loss = 1.1141e-01, PNorm = 70.8365, GNorm = 1.6304, lr_0 = 8.7691e-04
Validation prc-auc = 0.369747
Epoch 85
Validation prc-auc = 0.372095
Epoch 86
Validation prc-auc = 0.415760
Epoch 87
Validation prc-auc = 0.406747
Epoch 88
Validation prc-auc = 0.408829
Epoch 89
Loss = 8.2568e-02, PNorm = 71.0123, GNorm = 0.8920, lr_0 = 8.6941e-04
Validation prc-auc = 0.410107
Epoch 90
Validation prc-auc = 0.405174
Epoch 91
Validation prc-auc = 0.402826
Epoch 92
Validation prc-auc = 0.402047
Epoch 93
Validation prc-auc = 0.393916
Epoch 94
Loss = 1.4782e-01, PNorm = 71.1726, GNorm = 1.2409, lr_0 = 8.6198e-04
Validation prc-auc = 0.401025
Epoch 95
Validation prc-auc = 0.405563
Epoch 96
Validation prc-auc = 0.395153
Epoch 97
Validation prc-auc = 0.391820
Epoch 98
Validation prc-auc = 0.379282
Epoch 99
Loss = 5.8395e-02, PNorm = 71.3101, GNorm = 0.8674, lr_0 = 8.5461e-04
Validation prc-auc = 0.391327
Epoch 100
Validation prc-auc = 0.405362
Epoch 101
Validation prc-auc = 0.408833
Epoch 102
Validation prc-auc = 0.403251
Epoch 103
Validation prc-auc = 0.389265
Epoch 104
Loss = 6.0573e-02, PNorm = 71.4771, GNorm = 0.8558, lr_0 = 8.4730e-04
Validation prc-auc = 0.381884
Epoch 105
Validation prc-auc = 0.400379
Epoch 106
Validation prc-auc = 0.366009
Epoch 107
Validation prc-auc = 0.354048
Epoch 108
Validation prc-auc = 0.408519
Epoch 109
Loss = 8.8818e-02, PNorm = 71.6698, GNorm = 1.2029, lr_0 = 8.4006e-04
Validation prc-auc = 0.405852
Epoch 110
Validation prc-auc = 0.405139
Epoch 111
Validation prc-auc = 0.407272
Epoch 112
Validation prc-auc = 0.430912
Epoch 113
Validation prc-auc = 0.416980
Epoch 114
Loss = 6.9531e-02, PNorm = 71.8151, GNorm = 1.6904, lr_0 = 8.3288e-04
Validation prc-auc = 0.417796
Epoch 115
Validation prc-auc = 0.424022
Epoch 116
Validation prc-auc = 0.418416
Epoch 117
Validation prc-auc = 0.408735
Epoch 118
Validation prc-auc = 0.367197
Epoch 119
Loss = 7.4456e-02, PNorm = 71.9670, GNorm = 1.0581, lr_0 = 8.2576e-04
Validation prc-auc = 0.357948
Epoch 120
Validation prc-auc = 0.340929
Epoch 121
Validation prc-auc = 0.335373
Epoch 122
Validation prc-auc = 0.340183
Epoch 123
Validation prc-auc = 0.341511
Epoch 124
Loss = 1.7204e-02, PNorm = 72.1295, GNorm = 0.2174, lr_0 = 8.1870e-04
Validation prc-auc = 0.387409
Epoch 125
Validation prc-auc = 0.394998
Epoch 126
Validation prc-auc = 0.386921
Epoch 127
Validation prc-auc = 0.368616
Epoch 128
Validation prc-auc = 0.393768
Epoch 129
Loss = 3.3304e-02, PNorm = 72.2791, GNorm = 0.3567, lr_0 = 8.1170e-04
Validation prc-auc = 0.402723
Epoch 130
Validation prc-auc = 0.398660
Epoch 131
Validation prc-auc = 0.367774
Epoch 132
Validation prc-auc = 0.383249
Epoch 133
Validation prc-auc = 0.435060
Epoch 134
Loss = 1.5095e-01, PNorm = 72.4568, GNorm = 0.9724, lr_0 = 8.0476e-04
Validation prc-auc = 0.412794
Epoch 135
Validation prc-auc = 0.427609
Epoch 136
Validation prc-auc = 0.440458
Epoch 137
Validation prc-auc = 0.391826
Epoch 138
Validation prc-auc = 0.427344
Epoch 139
Loss = 5.9287e-02, PNorm = 72.6186, GNorm = 0.6657, lr_0 = 7.9788e-04
Validation prc-auc = 0.417137
Epoch 140
Validation prc-auc = 0.416785
Epoch 141
Validation prc-auc = 0.437642
Epoch 142
Validation prc-auc = 0.443162
Epoch 143
Validation prc-auc = 0.429729
Epoch 144
Loss = 4.7250e-02, PNorm = 72.7480, GNorm = 0.5364, lr_0 = 7.9106e-04
Validation prc-auc = 0.431579
Epoch 145
Validation prc-auc = 0.430136
Epoch 146
Validation prc-auc = 0.420333
Epoch 147
Validation prc-auc = 0.414582
Epoch 148
Validation prc-auc = 0.364132
Epoch 149
Loss = 4.4439e-02, PNorm = 72.8725, GNorm = 0.9490, lr_0 = 7.8430e-04
Validation prc-auc = 0.380485
Epoch 150
Validation prc-auc = 0.375786
Epoch 151
Validation prc-auc = 0.371717
Epoch 152
Validation prc-auc = 0.373740
Epoch 153
Validation prc-auc = 0.389706
Epoch 154
Loss = 2.3830e-02, PNorm = 72.9976, GNorm = 0.8444, lr_0 = 7.7759e-04
Validation prc-auc = 0.404667
Epoch 155
Validation prc-auc = 0.411046
Epoch 156
Validation prc-auc = 0.416201
Epoch 157
Validation prc-auc = 0.419200
Epoch 158
Validation prc-auc = 0.407339
Epoch 159
Loss = 5.4581e-02, PNorm = 73.1040, GNorm = 1.3041, lr_0 = 7.7095e-04
Validation prc-auc = 0.415264
Epoch 160
Validation prc-auc = 0.410198
Epoch 161
Validation prc-auc = 0.406586
Epoch 162
Validation prc-auc = 0.407209
Epoch 163
Validation prc-auc = 0.375481
Epoch 164
Loss = 6.6903e-02, PNorm = 73.2219, GNorm = 1.6956, lr_0 = 7.6436e-04
Validation prc-auc = 0.378293
Epoch 165
Validation prc-auc = 0.311811
Epoch 166
Validation prc-auc = 0.311911
Epoch 167
Validation prc-auc = 0.313157
Epoch 168
Validation prc-auc = 0.348031
Epoch 169
Loss = 4.5796e-02, PNorm = 73.3730, GNorm = 1.0910, lr_0 = 7.5782e-04
Validation prc-auc = 0.368620
Epoch 170
Validation prc-auc = 0.380715
Epoch 171
Validation prc-auc = 0.375245
Epoch 172
Validation prc-auc = 0.405036
Epoch 173
Validation prc-auc = 0.400893
Epoch 174
Loss = 7.7364e-02, PNorm = 73.4926, GNorm = 1.0265, lr_0 = 7.5134e-04
Validation prc-auc = 0.401972
Epoch 175
Validation prc-auc = 0.390962
Epoch 176
Validation prc-auc = 0.382456
Epoch 177
Validation prc-auc = 0.383860
Epoch 178
Validation prc-auc = 0.388114
Epoch 179
Loss = 5.8989e-02, PNorm = 73.6114, GNorm = 0.9485, lr_0 = 7.4492e-04
Validation prc-auc = 0.392531
Epoch 180
Validation prc-auc = 0.374548
Epoch 181
Validation prc-auc = 0.391836
Epoch 182
Validation prc-auc = 0.340179
Epoch 183
Validation prc-auc = 0.388965
Epoch 184
Loss = 1.9034e-02, PNorm = 73.7594, GNorm = 0.4046, lr_0 = 7.3855e-04
Validation prc-auc = 0.379545
Epoch 185
Validation prc-auc = 0.375051
Epoch 186
Validation prc-auc = 0.371965
Epoch 187
Validation prc-auc = 0.397010
Epoch 188
Validation prc-auc = 0.394524
Epoch 189
Loss = 2.8240e-02, PNorm = 73.9050, GNorm = 0.7827, lr_0 = 7.3224e-04
Validation prc-auc = 0.395082
Epoch 190
Validation prc-auc = 0.399850
Epoch 191
Validation prc-auc = 0.407607
Epoch 192
Validation prc-auc = 0.413404
Epoch 193
Validation prc-auc = 0.412785
Epoch 194
Loss = 3.0622e-02, PNorm = 74.0336, GNorm = 1.1394, lr_0 = 7.2598e-04
Validation prc-auc = 0.411988
Epoch 195
Validation prc-auc = 0.408443
Epoch 196
Validation prc-auc = 0.372348
Epoch 197
Validation prc-auc = 0.309821
Epoch 198
Validation prc-auc = 0.294711
Epoch 199
Loss = 1.0371e-02, PNorm = 74.1689, GNorm = 0.5248, lr_0 = 7.1977e-04
Validation prc-auc = 0.294280
Epoch 200
Validation prc-auc = 0.294120
Epoch 201
Validation prc-auc = 0.314158
Epoch 202
Validation prc-auc = 0.313545
Epoch 203
Validation prc-auc = 0.317986
Epoch 204
Loss = 1.1771e-02, PNorm = 74.2574, GNorm = 0.1177, lr_0 = 7.1362e-04
Validation prc-auc = 0.400718
Epoch 205
Validation prc-auc = 0.402390
Epoch 206
Validation prc-auc = 0.404195
Epoch 207
Validation prc-auc = 0.392595
Epoch 208
Validation prc-auc = 0.379926
Epoch 209
Loss = 1.1975e-02, PNorm = 74.3428, GNorm = 0.0632, lr_0 = 7.0752e-04
Validation prc-auc = 0.366964
Epoch 210
Validation prc-auc = 0.364925
Epoch 211
Validation prc-auc = 0.364108
Epoch 212
Validation prc-auc = 0.365318
Epoch 213
Validation prc-auc = 0.395010
Epoch 214
Loss = 1.1015e-02, PNorm = 74.3981, GNorm = 0.4934, lr_0 = 7.0147e-04
Validation prc-auc = 0.319261
Epoch 215
Validation prc-auc = 0.318789
Epoch 216
Validation prc-auc = 0.319929
Epoch 217
Validation prc-auc = 0.322425
Epoch 218
Validation prc-auc = 0.322236
Epoch 219
Loss = 1.2629e-02, PNorm = 74.4517, GNorm = 0.2605, lr_0 = 6.9548e-04
Validation prc-auc = 0.322590
Epoch 220
Validation prc-auc = 0.323576
Epoch 221
Validation prc-auc = 0.325980
Epoch 222
Validation prc-auc = 0.326360
Epoch 223
Validation prc-auc = 0.328621
Epoch 224
Loss = 4.5433e-03, PNorm = 74.5039, GNorm = 0.2002, lr_0 = 6.8953e-04
Validation prc-auc = 0.330868
Epoch 225
Validation prc-auc = 0.332745
Epoch 226
Validation prc-auc = 0.412170
Epoch 227
Validation prc-auc = 0.409446
Epoch 228
Validation prc-auc = 0.407162
Epoch 229
Loss = 2.8062e-02, PNorm = 74.5556, GNorm = 1.0017, lr_0 = 6.8364e-04
Validation prc-auc = 0.403924
Epoch 230
Validation prc-auc = 0.402632
Epoch 231
Validation prc-auc = 0.399336
Epoch 232
Validation prc-auc = 0.394700
Epoch 233
Validation prc-auc = 0.388143
Epoch 234
Loss = 2.4787e-02, PNorm = 74.6287, GNorm = 1.1285, lr_0 = 6.7779e-04
Validation prc-auc = 0.387051
Epoch 235
Validation prc-auc = 0.370194
Epoch 236
Validation prc-auc = 0.357449
Epoch 237
Validation prc-auc = 0.342874
Epoch 238
Validation prc-auc = 0.355015
Epoch 239
Loss = 6.2136e-03, PNorm = 74.6880, GNorm = 0.1386, lr_0 = 6.7200e-04
Validation prc-auc = 0.372899
Epoch 240
Validation prc-auc = 0.348812
Epoch 241
Validation prc-auc = 0.306268
Epoch 242
Validation prc-auc = 0.317010
Epoch 243
Validation prc-auc = 0.339186
Epoch 244
Loss = 7.4136e-03, PNorm = 74.7609, GNorm = 0.2663, lr_0 = 6.6625e-04
Validation prc-auc = 0.350112
Epoch 245
Validation prc-auc = 0.345005
Epoch 246
Validation prc-auc = 0.340817
Epoch 247
Validation prc-auc = 0.336350
Epoch 248
Validation prc-auc = 0.336334
Epoch 249
Loss = 1.6494e-02, PNorm = 74.8475, GNorm = 0.2113, lr_0 = 6.6056e-04
Validation prc-auc = 0.336869
Epoch 250
Validation prc-auc = 0.334236
Epoch 251
Validation prc-auc = 0.336809
Epoch 252
Validation prc-auc = 0.339532
Epoch 253
Validation prc-auc = 0.339131
Epoch 254
Loss = 8.4947e-03, PNorm = 74.9382, GNorm = 0.3162, lr_0 = 6.5491e-04
Validation prc-auc = 0.390854
Epoch 255
Validation prc-auc = 0.394685
Epoch 256
Validation prc-auc = 0.395503
Epoch 257
Validation prc-auc = 0.390151
Epoch 258
Validation prc-auc = 0.391512
Epoch 259
Loss = 1.7534e-02, PNorm = 75.0224, GNorm = 0.8424, lr_0 = 6.4931e-04
Validation prc-auc = 0.391510
Epoch 260
Validation prc-auc = 0.391785
Epoch 261
Validation prc-auc = 0.387572
Epoch 262
Validation prc-auc = 0.414619
Epoch 263
Validation prc-auc = 0.413182
Epoch 264
Loss = 9.9213e-04, PNorm = 75.0966, GNorm = 0.0284, lr_0 = 6.4376e-04
Validation prc-auc = 0.409467
Epoch 265
Validation prc-auc = 0.324599
Epoch 266
Validation prc-auc = 0.325016
Epoch 267
Validation prc-auc = 0.325306
Epoch 268
Validation prc-auc = 0.327109
Epoch 269
Loss = 3.6638e-03, PNorm = 75.1740, GNorm = 0.1145, lr_0 = 6.3826e-04
Validation prc-auc = 0.328466
Epoch 270
Validation prc-auc = 0.403540
Epoch 271
Validation prc-auc = 0.378511
Epoch 272
Validation prc-auc = 0.331247
Epoch 273
Validation prc-auc = 0.337997
Epoch 274
Loss = 7.3306e-03, PNorm = 75.2554, GNorm = 0.2895, lr_0 = 6.3280e-04
Validation prc-auc = 0.388286
Epoch 275
Validation prc-auc = 0.369853
Epoch 276
Validation prc-auc = 0.386636
Epoch 277
Validation prc-auc = 0.359042
Epoch 278
Validation prc-auc = 0.370887
Epoch 279
Loss = 4.0458e-03, PNorm = 75.3383, GNorm = 0.0926, lr_0 = 6.2739e-04
Validation prc-auc = 0.371354
Epoch 280
Validation prc-auc = 0.369155
Epoch 281
Validation prc-auc = 0.319407
Epoch 282
Validation prc-auc = 0.313744
Epoch 283
Validation prc-auc = 0.313880
Epoch 284
Loss = 4.5081e-03, PNorm = 75.3897, GNorm = 0.1459, lr_0 = 6.2203e-04
Validation prc-auc = 0.312668
Epoch 285
Validation prc-auc = 0.312780
Epoch 286
Validation prc-auc = 0.310800
Epoch 287
Validation prc-auc = 0.310687
Epoch 288
Validation prc-auc = 0.310491
Epoch 289
Loss = 5.6273e-03, PNorm = 75.4302, GNorm = 0.3667, lr_0 = 6.1671e-04
Validation prc-auc = 0.309139
Epoch 290
Validation prc-auc = 0.345848
Epoch 291
Validation prc-auc = 0.373880
Epoch 292
Validation prc-auc = 0.372645
Epoch 293
Validation prc-auc = 0.363072
Epoch 294
Loss = 6.1641e-03, PNorm = 75.4699, GNorm = 0.1891, lr_0 = 6.1144e-04
Validation prc-auc = 0.365075
Epoch 295
Validation prc-auc = 0.382515
Epoch 296
Validation prc-auc = 0.385735
Epoch 297
Validation prc-auc = 0.397518
Epoch 298
Validation prc-auc = 0.406721
Epoch 299
Loss = 5.4468e-03, PNorm = 75.5015, GNorm = 0.1551, lr_0 = 6.0621e-04
Validation prc-auc = 0.409458
Model 0 best validation prc-auc = 0.460721 on epoch 5
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.398338
Ensemble test prc-auc = 0.398338
Fold 5
Splitting data with seed 5
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.25, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1400, bias=False)
        (W_h): Linear(in_features=1400, out_features=1400, bias=False)
        (W_o): Linear(in_features=1533, out_features=1400, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.25, inplace=False)
    (1): Linear(in_features=1700, out_features=1400, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.25, inplace=False)
    (4): Linear(in_features=1400, out_features=1, bias=True)
  )
)
Number of parameters = 6,696,201
Moving model to cuda
Epoch 0
Validation prc-auc = 0.419612
Epoch 1
Validation prc-auc = 0.474831
Epoch 2
Validation prc-auc = 0.489857
Epoch 3
Validation prc-auc = 0.446673
Epoch 4
Loss = 5.7371e-01, PNorm = 68.3960, GNorm = 2.7221, lr_0 = 6.5000e-04
Validation prc-auc = 0.453163
Epoch 5
Validation prc-auc = 0.449463
Epoch 6
Validation prc-auc = 0.449895
Epoch 7
Validation prc-auc = 0.438988
Epoch 8
Validation prc-auc = 0.400740
Epoch 9
Loss = 4.3425e-01, PNorm = 68.6094, GNorm = 2.4223, lr_0 = 9.9743e-04
Validation prc-auc = 0.465858
Epoch 10
Validation prc-auc = 0.430929
Epoch 11
Validation prc-auc = 0.436476
Epoch 12
Validation prc-auc = 0.417634
Epoch 13
Validation prc-auc = 0.361936
Epoch 14
Loss = 3.7990e-01, PNorm = 68.8328, GNorm = 2.3263, lr_0 = 9.8890e-04
Validation prc-auc = 0.327895
Epoch 15
Validation prc-auc = 0.358544
Epoch 16
Validation prc-auc = 0.358249
Epoch 17
Validation prc-auc = 0.365141
Epoch 18
Validation prc-auc = 0.399710
Epoch 19
Loss = 3.5245e-01, PNorm = 69.0036, GNorm = 2.2041, lr_0 = 9.8045e-04
Validation prc-auc = 0.424860
Epoch 20
Validation prc-auc = 0.394728
Epoch 21
Validation prc-auc = 0.393244
Epoch 22
Validation prc-auc = 0.372883
Epoch 23
Validation prc-auc = 0.335111
Epoch 24
Loss = 3.5090e-01, PNorm = 69.1345, GNorm = 3.7402, lr_0 = 9.7207e-04
Validation prc-auc = 0.347808
Epoch 25
Validation prc-auc = 0.358612
Epoch 26
Validation prc-auc = 0.371651
Epoch 27
Validation prc-auc = 0.368545
Epoch 28
Validation prc-auc = 0.384384
Epoch 29
Loss = 2.2951e-01, PNorm = 69.2416, GNorm = 2.0001, lr_0 = 9.6376e-04
Validation prc-auc = 0.384993
Epoch 30
Validation prc-auc = 0.355786
Epoch 31
Validation prc-auc = 0.342721
Epoch 32
Validation prc-auc = 0.335908
Epoch 33
Validation prc-auc = 0.345119
Epoch 34
Loss = 1.9491e-01, PNorm = 69.3521, GNorm = 1.4893, lr_0 = 9.5552e-04
Validation prc-auc = 0.364588
Epoch 35
Validation prc-auc = 0.351439
Epoch 36
Validation prc-auc = 0.354783
Epoch 37
Validation prc-auc = 0.353170
Epoch 38
Validation prc-auc = 0.333006
Epoch 39
Loss = 2.5805e-01, PNorm = 69.4692, GNorm = 1.2953, lr_0 = 9.4735e-04
Validation prc-auc = 0.318424
Epoch 40
Validation prc-auc = 0.315624
Epoch 41
Validation prc-auc = 0.307480
Epoch 42
Validation prc-auc = 0.340873
Epoch 43
Validation prc-auc = 0.351813
Epoch 44
Loss = 2.7649e-01, PNorm = 69.5913, GNorm = 1.5666, lr_0 = 9.3925e-04
Validation prc-auc = 0.308504
Epoch 45
Validation prc-auc = 0.317897
Epoch 46
Validation prc-auc = 0.312120
Epoch 47
Validation prc-auc = 0.306143
Epoch 48
Validation prc-auc = 0.315977
Epoch 49
Loss = 1.7321e-01, PNorm = 69.7490, GNorm = 1.3293, lr_0 = 9.3122e-04
Validation prc-auc = 0.289045
Epoch 50
Validation prc-auc = 0.304037
Epoch 51
Validation prc-auc = 0.322548
Epoch 52
Validation prc-auc = 0.322877
Epoch 53
Validation prc-auc = 0.373462
Epoch 54
Loss = 1.9805e-01, PNorm = 69.9228, GNorm = 3.4618, lr_0 = 9.2326e-04
Validation prc-auc = 0.354928
Epoch 55
Validation prc-auc = 0.374514
Epoch 56
Validation prc-auc = 0.366206
Epoch 57
Validation prc-auc = 0.364434
Epoch 58
Validation prc-auc = 0.359544
Epoch 59
Loss = 1.4827e-01, PNorm = 70.1027, GNorm = 0.6970, lr_0 = 9.1537e-04
Validation prc-auc = 0.344333
Epoch 60
Validation prc-auc = 0.322166
Epoch 61
Validation prc-auc = 0.318217
Epoch 62
Validation prc-auc = 0.314673
Epoch 63
Validation prc-auc = 0.322249
Epoch 64
Loss = 1.3211e-01, PNorm = 70.2710, GNorm = 2.3164, lr_0 = 9.0754e-04
Validation prc-auc = 0.325646
Epoch 65
Validation prc-auc = 0.331973
Epoch 66
Validation prc-auc = 0.336087
Epoch 67
Validation prc-auc = 0.366949
Epoch 68
Validation prc-auc = 0.365918
Epoch 69
Loss = 1.5803e-01, PNorm = 70.4223, GNorm = 1.3294, lr_0 = 8.9978e-04
Validation prc-auc = 0.362797
Epoch 70
Validation prc-auc = 0.342026
Epoch 71
Validation prc-auc = 0.359097
Epoch 72
Validation prc-auc = 0.359989
Epoch 73
Validation prc-auc = 0.342413
Epoch 74
Loss = 1.6131e-01, PNorm = 70.5828, GNorm = 1.2697, lr_0 = 8.9209e-04
Validation prc-auc = 0.375351
Epoch 75
Validation prc-auc = 0.307388
Epoch 76
Validation prc-auc = 0.308848
Epoch 77
Validation prc-auc = 0.311963
Epoch 78
Validation prc-auc = 0.325482
Epoch 79
Loss = 7.0471e-02, PNorm = 70.7561, GNorm = 0.8102, lr_0 = 8.8447e-04
Validation prc-auc = 0.406454
Epoch 80
Validation prc-auc = 0.402331
Epoch 81
Validation prc-auc = 0.424084
Epoch 82
Validation prc-auc = 0.397956
Epoch 83
Validation prc-auc = 0.337682
Epoch 84
Loss = 1.3003e-01, PNorm = 70.9452, GNorm = 1.9602, lr_0 = 8.7691e-04
Validation prc-auc = 0.329461
Epoch 85
Validation prc-auc = 0.314987
Epoch 86
Validation prc-auc = 0.322450
Epoch 87
Validation prc-auc = 0.341127
Epoch 88
Validation prc-auc = 0.368170
Epoch 89
Loss = 1.1445e-01, PNorm = 71.1360, GNorm = 1.0345, lr_0 = 8.6941e-04
Validation prc-auc = 0.436248
Epoch 90
Validation prc-auc = 0.432851
Epoch 91
Validation prc-auc = 0.437177
Epoch 92
Validation prc-auc = 0.445356
Epoch 93
Validation prc-auc = 0.444515
Epoch 94
Loss = 1.4248e-01, PNorm = 71.2922, GNorm = 1.5318, lr_0 = 8.6198e-04
Validation prc-auc = 0.443321
Epoch 95
Validation prc-auc = 0.411375
Epoch 96
Validation prc-auc = 0.389430
Epoch 97
Validation prc-auc = 0.405823
Epoch 98
Validation prc-auc = 0.395321
Epoch 99
Loss = 9.0256e-02, PNorm = 71.4580, GNorm = 0.5346, lr_0 = 8.5461e-04
Validation prc-auc = 0.387835
Epoch 100
Validation prc-auc = 0.387332
Epoch 101
Validation prc-auc = 0.400205
Epoch 102
Validation prc-auc = 0.402148
Epoch 103
Validation prc-auc = 0.407098
Epoch 104
Loss = 1.1743e-01, PNorm = 71.6394, GNorm = 1.9164, lr_0 = 8.4730e-04
Validation prc-auc = 0.413568
Epoch 105
Validation prc-auc = 0.382266
Epoch 106
Validation prc-auc = 0.380084
Epoch 107
Validation prc-auc = 0.374609
Epoch 108
Validation prc-auc = 0.366448
Epoch 109
Loss = 4.9926e-02, PNorm = 71.8226, GNorm = 0.6602, lr_0 = 8.4006e-04
Validation prc-auc = 0.361828
Epoch 110
Validation prc-auc = 0.359679
Epoch 111
Validation prc-auc = 0.365744
Epoch 112
Validation prc-auc = 0.373122
Epoch 113
Validation prc-auc = 0.395966
Epoch 114
Loss = 9.0952e-02, PNorm = 72.0242, GNorm = 1.3930, lr_0 = 8.3288e-04
Validation prc-auc = 0.391792
Epoch 115
Validation prc-auc = 0.360155
Epoch 116
Validation prc-auc = 0.362840
Epoch 117
Validation prc-auc = 0.374267
Epoch 118
Validation prc-auc = 0.371834
Epoch 119
Loss = 4.0955e-02, PNorm = 72.1825, GNorm = 0.9793, lr_0 = 8.2576e-04
Validation prc-auc = 0.387250
Epoch 120
Validation prc-auc = 0.393569
Epoch 121
Validation prc-auc = 0.396685
Epoch 122
Validation prc-auc = 0.392196
Epoch 123
Validation prc-auc = 0.373049
Epoch 124
Loss = 5.9354e-02, PNorm = 72.3421, GNorm = 0.9712, lr_0 = 8.1870e-04
Validation prc-auc = 0.393724
Epoch 125
Validation prc-auc = 0.390112
Epoch 126
Validation prc-auc = 0.375811
Epoch 127
Validation prc-auc = 0.367803
Epoch 128
Validation prc-auc = 0.363893
Epoch 129
Loss = 9.3602e-02, PNorm = 72.4879, GNorm = 2.2458, lr_0 = 8.1170e-04
Validation prc-auc = 0.373612
Epoch 130
Validation prc-auc = 0.358368
Epoch 131
Validation prc-auc = 0.367365
Epoch 132
Validation prc-auc = 0.366704
Epoch 133
Validation prc-auc = 0.406203
Epoch 134
Loss = 2.6432e-02, PNorm = 72.6436, GNorm = 0.2997, lr_0 = 8.0476e-04
Validation prc-auc = 0.379427
Epoch 135
Validation prc-auc = 0.406012
Epoch 136
Validation prc-auc = 0.409331
Epoch 137
Validation prc-auc = 0.404546
Epoch 138
Validation prc-auc = 0.387389
Epoch 139
Loss = 1.9475e-02, PNorm = 72.8039, GNorm = 0.3887, lr_0 = 7.9788e-04
Validation prc-auc = 0.378530
Epoch 140
Validation prc-auc = 0.378063
Epoch 141
Validation prc-auc = 0.387198
Epoch 142
Validation prc-auc = 0.379482
Epoch 143
Validation prc-auc = 0.394106
Epoch 144
Loss = 5.5024e-02, PNorm = 72.9553, GNorm = 1.4274, lr_0 = 7.9106e-04
Validation prc-auc = 0.395733
Epoch 145
Validation prc-auc = 0.392791
Epoch 146
Validation prc-auc = 0.394230
Epoch 147
Validation prc-auc = 0.391684
Epoch 148
Validation prc-auc = 0.364542
Epoch 149
Loss = 6.5053e-02, PNorm = 73.0691, GNorm = 1.5066, lr_0 = 7.8430e-04
Validation prc-auc = 0.366466
Epoch 150
Validation prc-auc = 0.368355
Epoch 151
Validation prc-auc = 0.375316
Epoch 152
Validation prc-auc = 0.344339
Epoch 153
Validation prc-auc = 0.298019
Epoch 154
Loss = 2.9174e-02, PNorm = 73.2009, GNorm = 0.8997, lr_0 = 7.7759e-04
Validation prc-auc = 0.303961
Epoch 155
Validation prc-auc = 0.304255
Epoch 156
Validation prc-auc = 0.298896
Epoch 157
Validation prc-auc = 0.347815
Epoch 158
Validation prc-auc = 0.353000
Epoch 159
Loss = 1.3994e-02, PNorm = 73.3340, GNorm = 0.2179, lr_0 = 7.7095e-04
Validation prc-auc = 0.365248
Epoch 160
Validation prc-auc = 0.366329
Epoch 161
Validation prc-auc = 0.370374
Epoch 162
Validation prc-auc = 0.374677
Epoch 163
Validation prc-auc = 0.403304
Epoch 164
Loss = 4.9827e-02, PNorm = 73.4502, GNorm = 0.5293, lr_0 = 7.6436e-04
Validation prc-auc = 0.395438
Epoch 165
Validation prc-auc = 0.389677
Epoch 166
Validation prc-auc = 0.361019
Epoch 167
Validation prc-auc = 0.355340
Epoch 168
Validation prc-auc = 0.313267
Epoch 169
Loss = 2.0747e-02, PNorm = 73.5715, GNorm = 0.4082, lr_0 = 7.5782e-04
Validation prc-auc = 0.357628
Epoch 170
Validation prc-auc = 0.381099
Epoch 171
Validation prc-auc = 0.371673
Epoch 172
Validation prc-auc = 0.384898
Epoch 173
Validation prc-auc = 0.393365
Epoch 174
Loss = 2.1063e-02, PNorm = 73.6879, GNorm = 0.5039, lr_0 = 7.5134e-04
Validation prc-auc = 0.396802
Epoch 175
Validation prc-auc = 0.392529
Epoch 176
Validation prc-auc = 0.380529
Epoch 177
Validation prc-auc = 0.377053
Epoch 178
Validation prc-auc = 0.383710
Epoch 179
Loss = 2.1039e-02, PNorm = 73.7844, GNorm = 0.7913, lr_0 = 7.4492e-04
Validation prc-auc = 0.390463
Epoch 180
Validation prc-auc = 0.395131
Epoch 181
Validation prc-auc = 0.392863
Epoch 182
Validation prc-auc = 0.390935
Epoch 183
Validation prc-auc = 0.389063
Epoch 184
Loss = 3.7852e-02, PNorm = 73.9132, GNorm = 0.4173, lr_0 = 7.3855e-04
Validation prc-auc = 0.377735
Epoch 185
Validation prc-auc = 0.351826
Epoch 186
Validation prc-auc = 0.351305
Epoch 187
Validation prc-auc = 0.358804
Epoch 188
Validation prc-auc = 0.363679
Epoch 189
Loss = 2.1150e-02, PNorm = 74.0259, GNorm = 0.4542, lr_0 = 7.3224e-04
Validation prc-auc = 0.291848
Epoch 190
Validation prc-auc = 0.342517
Epoch 191
Validation prc-auc = 0.375467
Epoch 192
Validation prc-auc = 0.382227
Epoch 193
Validation prc-auc = 0.385729
Epoch 194
Loss = 3.5240e-02, PNorm = 74.1652, GNorm = 0.0796, lr_0 = 7.2598e-04
Validation prc-auc = 0.387949
Epoch 195
Validation prc-auc = 0.384501
Epoch 196
Validation prc-auc = 0.388829
Epoch 197
Validation prc-auc = 0.388715
Epoch 198
Validation prc-auc = 0.382179
Epoch 199
Loss = 1.6596e-02, PNorm = 74.2949, GNorm = 1.0689, lr_0 = 7.1977e-04
Validation prc-auc = 0.386685
Epoch 200
Validation prc-auc = 0.405088
Epoch 201
Validation prc-auc = 0.370960
Epoch 202
Validation prc-auc = 0.393724
Epoch 203
Validation prc-auc = 0.384979
Epoch 204
Loss = 6.5513e-03, PNorm = 74.3953, GNorm = 0.2002, lr_0 = 7.1362e-04
Validation prc-auc = 0.382875
Epoch 205
Validation prc-auc = 0.383113
Epoch 206
Validation prc-auc = 0.376750
Epoch 207
Validation prc-auc = 0.372249
Epoch 208
Validation prc-auc = 0.365951
Epoch 209
Loss = 3.8386e-03, PNorm = 74.4819, GNorm = 0.1096, lr_0 = 7.0752e-04
Validation prc-auc = 0.360178
Epoch 210
Validation prc-auc = 0.356548
Epoch 211
Validation prc-auc = 0.350168
Epoch 212
Validation prc-auc = 0.340400
Epoch 213
Validation prc-auc = 0.346627
Epoch 214
Loss = 3.3529e-02, PNorm = 74.5713, GNorm = 1.1936, lr_0 = 7.0147e-04
Validation prc-auc = 0.348365
Epoch 215
Validation prc-auc = 0.280885
Epoch 216
Validation prc-auc = 0.282348
Epoch 217
Validation prc-auc = 0.287290
Epoch 218
Validation prc-auc = 0.289643
Epoch 219
Loss = 4.7080e-02, PNorm = 74.6578, GNorm = 0.3266, lr_0 = 6.9548e-04
Validation prc-auc = 0.339956
Epoch 220
Validation prc-auc = 0.339954
Epoch 221
Validation prc-auc = 0.366772
Epoch 222
Validation prc-auc = 0.364949
Epoch 223
Validation prc-auc = 0.375695
Epoch 224
Loss = 2.6400e-02, PNorm = 74.7400, GNorm = 1.3622, lr_0 = 6.8953e-04
Validation prc-auc = 0.372455
Epoch 225
Validation prc-auc = 0.379029
Epoch 226
Validation prc-auc = 0.375813
Epoch 227
Validation prc-auc = 0.371279
Epoch 228
Validation prc-auc = 0.369711
Epoch 229
Loss = 4.6097e-02, PNorm = 74.8271, GNorm = 0.2418, lr_0 = 6.8364e-04
Validation prc-auc = 0.367558
Epoch 230
Validation prc-auc = 0.361819
Epoch 231
Validation prc-auc = 0.365134
Epoch 232
Validation prc-auc = 0.364091
Epoch 233
Validation prc-auc = 0.365043
Epoch 234
Loss = 1.0226e-02, PNorm = 74.9396, GNorm = 0.3294, lr_0 = 6.7779e-04
Validation prc-auc = 0.361954
Epoch 235
Validation prc-auc = 0.362646
Epoch 236
Validation prc-auc = 0.363842
Epoch 237
Validation prc-auc = 0.369221
Epoch 238
Validation prc-auc = 0.368962
Epoch 239
Loss = 1.4092e-02, PNorm = 75.0127, GNorm = 0.6096, lr_0 = 6.7200e-04
Validation prc-auc = 0.368947
Epoch 240
Validation prc-auc = 0.371147
Epoch 241
Validation prc-auc = 0.372608
Epoch 242
Validation prc-auc = 0.366443
Epoch 243
Validation prc-auc = 0.368419
Epoch 244
Loss = 2.3402e-03, PNorm = 75.0861, GNorm = 0.1327, lr_0 = 6.6625e-04
Validation prc-auc = 0.368768
Epoch 245
Validation prc-auc = 0.368305
Epoch 246
Validation prc-auc = 0.367712
Epoch 247
Validation prc-auc = 0.367790
Epoch 248
Validation prc-auc = 0.366736
Epoch 249
Loss = 6.2912e-03, PNorm = 75.1387, GNorm = 0.1275, lr_0 = 6.6056e-04
Validation prc-auc = 0.366624
Epoch 250
Validation prc-auc = 0.366904
Epoch 251
Validation prc-auc = 0.345016
Epoch 252
Validation prc-auc = 0.343749
Epoch 253
Validation prc-auc = 0.347793
Epoch 254
Loss = 1.1536e-02, PNorm = 75.1900, GNorm = 0.2639, lr_0 = 6.5491e-04
Validation prc-auc = 0.348701
Epoch 255
Validation prc-auc = 0.365195
Epoch 256
Validation prc-auc = 0.367493
Epoch 257
Validation prc-auc = 0.365766
Epoch 258
Validation prc-auc = 0.354888
Epoch 259
Loss = 2.4266e-02, PNorm = 75.2400, GNorm = 1.3258, lr_0 = 6.4931e-04
Validation prc-auc = 0.372209
Epoch 260
Validation prc-auc = 0.393873
Epoch 261
Validation prc-auc = 0.406624
Epoch 262
Validation prc-auc = 0.397347
Epoch 263
Validation prc-auc = 0.388461
Epoch 264
Loss = 2.5200e-03, PNorm = 75.3129, GNorm = 0.0381, lr_0 = 6.4376e-04
Validation prc-auc = 0.388953
Epoch 265
Validation prc-auc = 0.399820
Epoch 266
Validation prc-auc = 0.389287
Epoch 267
Validation prc-auc = 0.339906
Epoch 268
Validation prc-auc = 0.326355
Epoch 269
Loss = 2.7067e-02, PNorm = 75.3788, GNorm = 0.5130, lr_0 = 6.3826e-04
Validation prc-auc = 0.324369
Epoch 270
Validation prc-auc = 0.323163
Epoch 271
Validation prc-auc = 0.317618
Epoch 272
Validation prc-auc = 0.320823
Epoch 273
Validation prc-auc = 0.326816
Epoch 274
Loss = 2.2166e-02, PNorm = 75.4829, GNorm = 0.5663, lr_0 = 6.3280e-04
Validation prc-auc = 0.374266
Epoch 275
Validation prc-auc = 0.378337
Epoch 276
Validation prc-auc = 0.378472
Epoch 277
Validation prc-auc = 0.371738
Epoch 278
Validation prc-auc = 0.369610
Epoch 279
Loss = 7.9530e-03, PNorm = 75.5850, GNorm = 0.2498, lr_0 = 6.2739e-04
Validation prc-auc = 0.369438
Epoch 280
Validation prc-auc = 0.366317
Epoch 281
Validation prc-auc = 0.367133
Epoch 282
Validation prc-auc = 0.316167
Epoch 283
Validation prc-auc = 0.320528
Epoch 284
Loss = 7.3014e-03, PNorm = 75.6471, GNorm = 0.2223, lr_0 = 6.2203e-04
Validation prc-auc = 0.318585
Epoch 285
Validation prc-auc = 0.318098
Epoch 286
Validation prc-auc = 0.317086
Epoch 287
Validation prc-auc = 0.316153
Epoch 288
Validation prc-auc = 0.313917
Epoch 289
Loss = 2.7581e-03, PNorm = 75.7074, GNorm = 0.0494, lr_0 = 6.1671e-04
Validation prc-auc = 0.314075
Epoch 290
Validation prc-auc = 0.371750
Epoch 291
Validation prc-auc = 0.385432
Epoch 292
Validation prc-auc = 0.358587
Epoch 293
Validation prc-auc = 0.356791
Epoch 294
Loss = 3.9250e-03, PNorm = 75.7621, GNorm = 0.0401, lr_0 = 6.1144e-04
Validation prc-auc = 0.353339
Epoch 295
Validation prc-auc = 0.355563
Epoch 296
Validation prc-auc = 0.384442
Epoch 297
Validation prc-auc = 0.396553
Epoch 298
Validation prc-auc = 0.398306
Epoch 299
Loss = 1.8218e-03, PNorm = 75.8122, GNorm = 0.0238, lr_0 = 6.0621e-04
Validation prc-auc = 0.395771
Model 0 best validation prc-auc = 0.489857 on epoch 2
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.522711
Ensemble test prc-auc = 0.522711
Fold 6
Splitting data with seed 6
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.25, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1400, bias=False)
        (W_h): Linear(in_features=1400, out_features=1400, bias=False)
        (W_o): Linear(in_features=1533, out_features=1400, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.25, inplace=False)
    (1): Linear(in_features=1700, out_features=1400, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.25, inplace=False)
    (4): Linear(in_features=1400, out_features=1, bias=True)
  )
)
Number of parameters = 6,696,201
Moving model to cuda
Epoch 0
Validation prc-auc = 0.276700
Epoch 1
Validation prc-auc = 0.364309
Epoch 2
Validation prc-auc = 0.431660
Epoch 3
Validation prc-auc = 0.474192
Epoch 4
Loss = 6.4125e-01, PNorm = 68.4006, GNorm = 3.7088, lr_0 = 6.5000e-04
Validation prc-auc = 0.467812
Epoch 5
Validation prc-auc = 0.447343
Epoch 6
Validation prc-auc = 0.363639
Epoch 7
Validation prc-auc = 0.369904
Epoch 8
Validation prc-auc = 0.394697
Epoch 9
Loss = 4.7114e-01, PNorm = 68.6168, GNorm = 4.4439, lr_0 = 9.9743e-04
Validation prc-auc = 0.381239
Epoch 10
Validation prc-auc = 0.387344
Epoch 11
Validation prc-auc = 0.403614
Epoch 12
Validation prc-auc = 0.374432
Epoch 13
Validation prc-auc = 0.359242
Epoch 14
Loss = 4.9263e-01, PNorm = 68.8514, GNorm = 3.4233, lr_0 = 9.8890e-04
Validation prc-auc = 0.420385
Epoch 15
Validation prc-auc = 0.446278
Epoch 16
Validation prc-auc = 0.446074
Epoch 17
Validation prc-auc = 0.433752
Epoch 18
Validation prc-auc = 0.404906
Epoch 19
Loss = 3.6411e-01, PNorm = 69.0142, GNorm = 1.7502, lr_0 = 9.8045e-04
Validation prc-auc = 0.396535
Epoch 20
Validation prc-auc = 0.368180
Epoch 21
Validation prc-auc = 0.364752
Epoch 22
Validation prc-auc = 0.392058
Epoch 23
Validation prc-auc = 0.457287
Epoch 24
Loss = 2.3469e-01, PNorm = 69.1250, GNorm = 1.3613, lr_0 = 9.7207e-04
Validation prc-auc = 0.466905
Epoch 25
Validation prc-auc = 0.439834
Epoch 26
Validation prc-auc = 0.415951
Epoch 27
Validation prc-auc = 0.404029
Epoch 28
Validation prc-auc = 0.386331
Epoch 29
Loss = 2.9008e-01, PNorm = 69.2190, GNorm = 1.3547, lr_0 = 9.6376e-04
Validation prc-auc = 0.368795
Epoch 30
Validation prc-auc = 0.364797
Epoch 31
Validation prc-auc = 0.350897
Epoch 32
Validation prc-auc = 0.360707
Epoch 33
Validation prc-auc = 0.388399
Epoch 34
Loss = 2.3977e-01, PNorm = 69.3088, GNorm = 1.3369, lr_0 = 9.5552e-04
Validation prc-auc = 0.381009
Epoch 35
Validation prc-auc = 0.372416
Epoch 36
Validation prc-auc = 0.367870
Epoch 37
Validation prc-auc = 0.365433
Epoch 38
Validation prc-auc = 0.377248
Epoch 39
Loss = 2.9126e-01, PNorm = 69.4068, GNorm = 1.5956, lr_0 = 9.4735e-04
Validation prc-auc = 0.376102
Epoch 40
Validation prc-auc = 0.382129
Epoch 41
Validation prc-auc = 0.383430
Epoch 42
Validation prc-auc = 0.391204
Epoch 43
Validation prc-auc = 0.413770
Epoch 44
Loss = 1.4416e-01, PNorm = 69.5220, GNorm = 1.7735, lr_0 = 9.3925e-04
Validation prc-auc = 0.414107
Epoch 45
Validation prc-auc = 0.378169
Epoch 46
Validation prc-auc = 0.371245
Epoch 47
Validation prc-auc = 0.390677
Epoch 48
Validation prc-auc = 0.410954
Epoch 49
Loss = 2.4139e-01, PNorm = 69.6569, GNorm = 1.7515, lr_0 = 9.3122e-04
Validation prc-auc = 0.411839
Epoch 50
Validation prc-auc = 0.392177
Epoch 51
Validation prc-auc = 0.412802
Epoch 52
Validation prc-auc = 0.366479
Epoch 53
Validation prc-auc = 0.349479
Epoch 54
Loss = 2.0144e-01, PNorm = 69.7957, GNorm = 2.0483, lr_0 = 9.2326e-04
Validation prc-auc = 0.379656
Epoch 55
Validation prc-auc = 0.354211
Epoch 56
Validation prc-auc = 0.370485
Epoch 57
Validation prc-auc = 0.377992
Epoch 58
Validation prc-auc = 0.347999
Epoch 59
Loss = 1.7510e-01, PNorm = 69.9617, GNorm = 0.9836, lr_0 = 9.1537e-04
Validation prc-auc = 0.313746
Epoch 60
Validation prc-auc = 0.387043
Epoch 61
Validation prc-auc = 0.396254
Epoch 62
Validation prc-auc = 0.402803
Epoch 63
Validation prc-auc = 0.402507
Epoch 64
Loss = 2.1413e-01, PNorm = 70.1062, GNorm = 1.7641, lr_0 = 9.0754e-04
Validation prc-auc = 0.395877
Epoch 65
Validation prc-auc = 0.403740
Epoch 66
Validation prc-auc = 0.421392
Epoch 67
Validation prc-auc = 0.401760
Epoch 68
Validation prc-auc = 0.353050
Epoch 69
Loss = 1.4027e-01, PNorm = 70.2642, GNorm = 1.4510, lr_0 = 8.9978e-04
Validation prc-auc = 0.346362
Epoch 70
Validation prc-auc = 0.338865
Epoch 71
Validation prc-auc = 0.379569
Epoch 72
Validation prc-auc = 0.374458
Epoch 73
Validation prc-auc = 0.372286
Epoch 74
Loss = 8.5850e-02, PNorm = 70.4475, GNorm = 1.2671, lr_0 = 8.9209e-04
Validation prc-auc = 0.365539
Epoch 75
Validation prc-auc = 0.392008
Epoch 76
Validation prc-auc = 0.402541
Epoch 77
Validation prc-auc = 0.395786
Epoch 78
Validation prc-auc = 0.397091
Epoch 79
Loss = 8.9930e-02, PNorm = 70.6052, GNorm = 1.4476, lr_0 = 8.8447e-04
Validation prc-auc = 0.417915
Epoch 80
Validation prc-auc = 0.420824
Epoch 81
Validation prc-auc = 0.398351
Epoch 82
Validation prc-auc = 0.401803
Epoch 83
Validation prc-auc = 0.402546
Epoch 84
Loss = 1.1821e-01, PNorm = 70.7796, GNorm = 0.7455, lr_0 = 8.7691e-04
Validation prc-auc = 0.381582
Epoch 85
Validation prc-auc = 0.371729
Epoch 86
Validation prc-auc = 0.377422
Epoch 87
Validation prc-auc = 0.384689
Epoch 88
Validation prc-auc = 0.393682
Epoch 89
Loss = 1.2653e-01, PNorm = 70.9461, GNorm = 1.4814, lr_0 = 8.6941e-04
Validation prc-auc = 0.380463
Epoch 90
Validation prc-auc = 0.405831
Epoch 91
Validation prc-auc = 0.407369
Epoch 92
Validation prc-auc = 0.415230
Epoch 93
Validation prc-auc = 0.427595
Epoch 94
Loss = 1.0948e-01, PNorm = 71.1080, GNorm = 0.8172, lr_0 = 8.6198e-04
Validation prc-auc = 0.438151
Epoch 95
Validation prc-auc = 0.431294
Epoch 96
Validation prc-auc = 0.426583
Epoch 97
Validation prc-auc = 0.411075
Epoch 98
Validation prc-auc = 0.377570
Epoch 99
Loss = 1.1278e-01, PNorm = 71.2473, GNorm = 1.2946, lr_0 = 8.5461e-04
Validation prc-auc = 0.358272
Epoch 100
Validation prc-auc = 0.360093
Epoch 101
Validation prc-auc = 0.398140
Epoch 102
Validation prc-auc = 0.405182
Epoch 103
Validation prc-auc = 0.420883
Epoch 104
Loss = 7.9332e-02, PNorm = 71.4658, GNorm = 1.5896, lr_0 = 8.4730e-04
Validation prc-auc = 0.417884
Epoch 105
Validation prc-auc = 0.407544
Epoch 106
Validation prc-auc = 0.412572
Epoch 107
Validation prc-auc = 0.406865
Epoch 108
Validation prc-auc = 0.408794
Epoch 109
Loss = 7.7143e-02, PNorm = 71.6750, GNorm = 0.9976, lr_0 = 8.4006e-04
Validation prc-auc = 0.405133
Epoch 110
Validation prc-auc = 0.405478
Epoch 111
Validation prc-auc = 0.401905
Epoch 112
Validation prc-auc = 0.387748
Epoch 113
Validation prc-auc = 0.386647
Epoch 114
Loss = 5.0525e-02, PNorm = 71.8750, GNorm = 1.0365, lr_0 = 8.3288e-04
Validation prc-auc = 0.384089
Epoch 115
Validation prc-auc = 0.378777
Epoch 116
Validation prc-auc = 0.345445
Epoch 117
Validation prc-auc = 0.356791
Epoch 118
Validation prc-auc = 0.391824
Epoch 119
Loss = 1.1410e-01, PNorm = 72.0650, GNorm = 1.3016, lr_0 = 8.2576e-04
Validation prc-auc = 0.413761
Epoch 120
Validation prc-auc = 0.413180
Epoch 121
Validation prc-auc = 0.420514
Epoch 122
Validation prc-auc = 0.403270
Epoch 123
Validation prc-auc = 0.393557
Epoch 124
Loss = 1.9039e-01, PNorm = 72.2501, GNorm = 1.7006, lr_0 = 8.1870e-04
Validation prc-auc = 0.425393
Epoch 125
Validation prc-auc = 0.412067
Epoch 126
Validation prc-auc = 0.405134
Epoch 127
Validation prc-auc = 0.386385
Epoch 128
Validation prc-auc = 0.336311
Epoch 129
Loss = 7.3567e-02, PNorm = 72.4420, GNorm = 0.9859, lr_0 = 8.1170e-04
Validation prc-auc = 0.331545
Epoch 130
Validation prc-auc = 0.329171
Epoch 131
Validation prc-auc = 0.329853
Epoch 132
Validation prc-auc = 0.324861
Epoch 133
Validation prc-auc = 0.316363
Epoch 134
Loss = 7.1413e-02, PNorm = 72.6536, GNorm = 0.9883, lr_0 = 8.0476e-04
Validation prc-auc = 0.314972
Epoch 135
Validation prc-auc = 0.395718
Epoch 136
Validation prc-auc = 0.410616
Epoch 137
Validation prc-auc = 0.394709
Epoch 138
Validation prc-auc = 0.395544
Epoch 139
Loss = 6.8509e-02, PNorm = 72.8275, GNorm = 0.2733, lr_0 = 7.9788e-04
Validation prc-auc = 0.406466
Epoch 140
Validation prc-auc = 0.410379
Epoch 141
Validation prc-auc = 0.411773
Epoch 142
Validation prc-auc = 0.439973
Epoch 143
Validation prc-auc = 0.409765
Epoch 144
Loss = 8.8230e-02, PNorm = 72.9989, GNorm = 2.0351, lr_0 = 7.9106e-04
Validation prc-auc = 0.405364
Epoch 145
Validation prc-auc = 0.412263
Epoch 146
Validation prc-auc = 0.413932
Epoch 147
Validation prc-auc = 0.324991
Epoch 148
Validation prc-auc = 0.320508
Epoch 149
Loss = 6.6946e-02, PNorm = 73.1635, GNorm = 0.9562, lr_0 = 7.8430e-04
Validation prc-auc = 0.402685
Epoch 150
Validation prc-auc = 0.408486
Epoch 151
Validation prc-auc = 0.359669
Epoch 152
Validation prc-auc = 0.396923
Epoch 153
Validation prc-auc = 0.388359
Epoch 154
Loss = 4.7746e-02, PNorm = 73.3476, GNorm = 0.4624, lr_0 = 7.7759e-04
Validation prc-auc = 0.388005
Epoch 155
Validation prc-auc = 0.387490
Epoch 156
Validation prc-auc = 0.402937
Epoch 157
Validation prc-auc = 0.410700
Epoch 158
Validation prc-auc = 0.435949
Epoch 159
Loss = 3.2023e-02, PNorm = 73.4989, GNorm = 0.8502, lr_0 = 7.7095e-04
Validation prc-auc = 0.423462
Epoch 160
Validation prc-auc = 0.427114
Epoch 161
Validation prc-auc = 0.416044
Epoch 162
Validation prc-auc = 0.423406
Epoch 163
Validation prc-auc = 0.417572
Epoch 164
Loss = 3.0704e-02, PNorm = 73.6755, GNorm = 0.5552, lr_0 = 7.6436e-04
Validation prc-auc = 0.403480
Epoch 165
Validation prc-auc = 0.401489
Epoch 166
Validation prc-auc = 0.403070
Epoch 167
Validation prc-auc = 0.412991
Epoch 168
Validation prc-auc = 0.416870
Epoch 169
Loss = 2.3673e-02, PNorm = 73.8550, GNorm = 0.7017, lr_0 = 7.5782e-04
Validation prc-auc = 0.419143
Epoch 170
Validation prc-auc = 0.411518
Epoch 171
Validation prc-auc = 0.415199
Epoch 172
Validation prc-auc = 0.412389
Epoch 173
Validation prc-auc = 0.416227
Epoch 174
Loss = 3.5472e-02, PNorm = 73.9933, GNorm = 1.1758, lr_0 = 7.5134e-04
Validation prc-auc = 0.412429
Epoch 175
Validation prc-auc = 0.416435
Epoch 176
Validation prc-auc = 0.416864
Epoch 177
Validation prc-auc = 0.420430
Epoch 178
Validation prc-auc = 0.419674
Epoch 179
Loss = 1.1031e-02, PNorm = 74.1331, GNorm = 0.2805, lr_0 = 7.4492e-04
Validation prc-auc = 0.419257
Epoch 180
Validation prc-auc = 0.423378
Epoch 181
Validation prc-auc = 0.429533
Epoch 182
Validation prc-auc = 0.417273
Epoch 183
Validation prc-auc = 0.424898
Epoch 184
Loss = 1.2488e-02, PNorm = 74.2839, GNorm = 0.6837, lr_0 = 7.3855e-04
Validation prc-auc = 0.422409
Epoch 185
Validation prc-auc = 0.427862
Epoch 186
Validation prc-auc = 0.442691
Epoch 187
Validation prc-auc = 0.446480
Epoch 188
Validation prc-auc = 0.445536
Epoch 189
Loss = 1.6405e-02, PNorm = 74.4103, GNorm = 0.5876, lr_0 = 7.3224e-04
Validation prc-auc = 0.447386
Epoch 190
Validation prc-auc = 0.449858
Epoch 191
Validation prc-auc = 0.451336
Epoch 192
Validation prc-auc = 0.452018
Epoch 193
Validation prc-auc = 0.384879
Epoch 194
Loss = 1.8980e-02, PNorm = 74.5096, GNorm = 0.3661, lr_0 = 7.2598e-04
Validation prc-auc = 0.392211
Epoch 195
Validation prc-auc = 0.387850
Epoch 196
Validation prc-auc = 0.423667
Epoch 197
Validation prc-auc = 0.413978
Epoch 198
Validation prc-auc = 0.362287
Epoch 199
Loss = 1.4067e-02, PNorm = 74.5745, GNorm = 0.3511, lr_0 = 7.1977e-04
Validation prc-auc = 0.435332
Epoch 200
Validation prc-auc = 0.427381
Epoch 201
Validation prc-auc = 0.425285
Epoch 202
Validation prc-auc = 0.414795
Epoch 203
Validation prc-auc = 0.414702
Epoch 204
Loss = 1.5702e-02, PNorm = 74.6422, GNorm = 0.3669, lr_0 = 7.1362e-04
Validation prc-auc = 0.404847
Epoch 205
Validation prc-auc = 0.397726
Epoch 206
Validation prc-auc = 0.397614
Epoch 207
Validation prc-auc = 0.400393
Epoch 208
Validation prc-auc = 0.399572
Epoch 209
Loss = 7.6239e-03, PNorm = 74.7179, GNorm = 0.6166, lr_0 = 7.0752e-04
Validation prc-auc = 0.404818
Epoch 210
Validation prc-auc = 0.418283
Epoch 211
Validation prc-auc = 0.432318
Epoch 212
Validation prc-auc = 0.436933
Epoch 213
Validation prc-auc = 0.437159
Epoch 214
Loss = 1.3350e-02, PNorm = 74.7989, GNorm = 0.2600, lr_0 = 7.0147e-04
Validation prc-auc = 0.441467
Epoch 215
Validation prc-auc = 0.440392
Epoch 216
Validation prc-auc = 0.439400
Epoch 217
Validation prc-auc = 0.437258
Epoch 218
Validation prc-auc = 0.431206
Epoch 219
Loss = 3.1425e-02, PNorm = 74.9362, GNorm = 1.6845, lr_0 = 6.9548e-04
Validation prc-auc = 0.432004
Epoch 220
Validation prc-auc = 0.433994
Epoch 221
Validation prc-auc = 0.448489
Epoch 222
Validation prc-auc = 0.448174
Epoch 223
Validation prc-auc = 0.443872
Epoch 224
Loss = 4.6086e-02, PNorm = 75.0544, GNorm = 1.7227, lr_0 = 6.8953e-04
Validation prc-auc = 0.444267
Epoch 225
Validation prc-auc = 0.450446
Epoch 226
Validation prc-auc = 0.446661
Epoch 227
Validation prc-auc = 0.446219
Epoch 228
Validation prc-auc = 0.448735
Epoch 229
Loss = 1.7429e-02, PNorm = 75.1565, GNorm = 1.3122, lr_0 = 6.8364e-04
Validation prc-auc = 0.456460
Epoch 230
Validation prc-auc = 0.450253
Epoch 231
Validation prc-auc = 0.447860
Epoch 232
Validation prc-auc = 0.445828
Epoch 233
Validation prc-auc = 0.448456
Epoch 234
Loss = 2.1280e-02, PNorm = 75.2547, GNorm = 0.2428, lr_0 = 6.7779e-04
Validation prc-auc = 0.434668
Epoch 235
Validation prc-auc = 0.443744
Epoch 236
Validation prc-auc = 0.442655
Epoch 237
Validation prc-auc = 0.444013
Epoch 238
Validation prc-auc = 0.446102
Epoch 239
Loss = 1.2853e-02, PNorm = 75.3164, GNorm = 0.3644, lr_0 = 6.7200e-04
Validation prc-auc = 0.418163
Epoch 240
Validation prc-auc = 0.418683
Epoch 241
Validation prc-auc = 0.419195
Epoch 242
Validation prc-auc = 0.415190
Epoch 243
Validation prc-auc = 0.414722
Epoch 244
Loss = 1.9980e-02, PNorm = 75.3910, GNorm = 0.3165, lr_0 = 6.6625e-04
Validation prc-auc = 0.356900
Epoch 245
Validation prc-auc = 0.366201
Epoch 246
Validation prc-auc = 0.361823
Epoch 247
Validation prc-auc = 0.367476
Epoch 248
Validation prc-auc = 0.367932
Epoch 249
Loss = 5.1677e-03, PNorm = 75.4545, GNorm = 0.0481, lr_0 = 6.6056e-04
Validation prc-auc = 0.368352
Epoch 250
Validation prc-auc = 0.444138
Epoch 251
Validation prc-auc = 0.442827
Epoch 252
Validation prc-auc = 0.443494
Epoch 253
Validation prc-auc = 0.446747
Epoch 254
Loss = 2.2430e-03, PNorm = 75.5284, GNorm = 0.0181, lr_0 = 6.5491e-04
Validation prc-auc = 0.437715
Epoch 255
Validation prc-auc = 0.450516
Epoch 256
Validation prc-auc = 0.454663
Epoch 257
Validation prc-auc = 0.448886
Epoch 258
Validation prc-auc = 0.448258
Epoch 259
Loss = 1.5109e-02, PNorm = 75.5680, GNorm = 0.1366, lr_0 = 6.4931e-04
Validation prc-auc = 0.451379
Epoch 260
Validation prc-auc = 0.446497
Epoch 261
Validation prc-auc = 0.446068
Epoch 262
Validation prc-auc = 0.440334
Epoch 263
Validation prc-auc = 0.438103
Epoch 264
Loss = 7.0511e-03, PNorm = 75.6077, GNorm = 0.2606, lr_0 = 6.4376e-04
Validation prc-auc = 0.435766
Epoch 265
Validation prc-auc = 0.436567
Epoch 266
Validation prc-auc = 0.432304
Epoch 267
Validation prc-auc = 0.433568
Epoch 268
Validation prc-auc = 0.429825
Epoch 269
Loss = 8.8258e-03, PNorm = 75.6642, GNorm = 0.4777, lr_0 = 6.3826e-04
Validation prc-auc = 0.430769
Epoch 270
Validation prc-auc = 0.428581
Epoch 271
Validation prc-auc = 0.415462
Epoch 272
Validation prc-auc = 0.402607
Epoch 273
Validation prc-auc = 0.387417
Epoch 274
Loss = 1.4319e-02, PNorm = 75.7178, GNorm = 0.4663, lr_0 = 6.3280e-04
Validation prc-auc = 0.384213
Epoch 275
Validation prc-auc = 0.382128
Epoch 276
Validation prc-auc = 0.384338
Epoch 277
Validation prc-auc = 0.381275
Epoch 278
Validation prc-auc = 0.408923
Epoch 279
Loss = 8.7735e-03, PNorm = 75.7692, GNorm = 0.1936, lr_0 = 6.2739e-04
Validation prc-auc = 0.408500
Epoch 280
Validation prc-auc = 0.409306
Epoch 281
Validation prc-auc = 0.409800
Epoch 282
Validation prc-auc = 0.413418
Epoch 283
Validation prc-auc = 0.418486
Epoch 284
Loss = 4.0799e-03, PNorm = 75.8229, GNorm = 0.1320, lr_0 = 6.2203e-04
Validation prc-auc = 0.420974
Epoch 285
Validation prc-auc = 0.429380
Epoch 286
Validation prc-auc = 0.432896
Epoch 287
Validation prc-auc = 0.432408
Epoch 288
Validation prc-auc = 0.435633
Epoch 289
Loss = 1.2255e-03, PNorm = 75.8699, GNorm = 0.0388, lr_0 = 6.1671e-04
Validation prc-auc = 0.436167
Epoch 290
Validation prc-auc = 0.436556
Epoch 291
Validation prc-auc = 0.437718
Epoch 292
Validation prc-auc = 0.438019
Epoch 293
Validation prc-auc = 0.433458
Epoch 294
Loss = 2.4251e-02, PNorm = 75.9126, GNorm = 0.8489, lr_0 = 6.1144e-04
Validation prc-auc = 0.432931
Epoch 295
Validation prc-auc = 0.410462
Epoch 296
Validation prc-auc = 0.408973
Epoch 297
Validation prc-auc = 0.407653
Epoch 298
Validation prc-auc = 0.400943
Epoch 299
Loss = 1.7727e-02, PNorm = 75.9475, GNorm = 0.9384, lr_0 = 6.0621e-04
Validation prc-auc = 0.428871
Model 0 best validation prc-auc = 0.474192 on epoch 3
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.490704
Ensemble test prc-auc = 0.490704
Fold 7
Splitting data with seed 7
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.25, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1400, bias=False)
        (W_h): Linear(in_features=1400, out_features=1400, bias=False)
        (W_o): Linear(in_features=1533, out_features=1400, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.25, inplace=False)
    (1): Linear(in_features=1700, out_features=1400, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.25, inplace=False)
    (4): Linear(in_features=1400, out_features=1, bias=True)
  )
)
Number of parameters = 6,696,201
Moving model to cuda
Epoch 0
Validation prc-auc = 0.373489
Epoch 1
Validation prc-auc = 0.507149
Epoch 2
Validation prc-auc = 0.549061
Epoch 3
Validation prc-auc = 0.549786
Epoch 4
Loss = 6.8244e-01, PNorm = 68.3906, GNorm = 2.6976, lr_0 = 6.5000e-04
Validation prc-auc = 0.564213
Epoch 5
Validation prc-auc = 0.558543
Epoch 6
Validation prc-auc = 0.498343
Epoch 7
Validation prc-auc = 0.446911
Epoch 8
Validation prc-auc = 0.422945
Epoch 9
Loss = 4.3110e-01, PNorm = 68.5875, GNorm = 3.1052, lr_0 = 9.9743e-04
Validation prc-auc = 0.431552
Epoch 10
Validation prc-auc = 0.465204
Epoch 11
Validation prc-auc = 0.469373
Epoch 12
Validation prc-auc = 0.456716
Epoch 13
Validation prc-auc = 0.437711
Epoch 14
Loss = 3.3227e-01, PNorm = 68.7928, GNorm = 2.9787, lr_0 = 9.8890e-04
Validation prc-auc = 0.454300
Epoch 15
Validation prc-auc = 0.440800
Epoch 16
Validation prc-auc = 0.432777
Epoch 17
Validation prc-auc = 0.397569
Epoch 18
Validation prc-auc = 0.382595
Epoch 19
Loss = 3.0233e-01, PNorm = 68.9349, GNorm = 2.0835, lr_0 = 9.8045e-04
Validation prc-auc = 0.395389
Epoch 20
Validation prc-auc = 0.418596
Epoch 21
Validation prc-auc = 0.428818
Epoch 22
Validation prc-auc = 0.449584
Epoch 23
Validation prc-auc = 0.450085
Epoch 24
Loss = 1.8035e-01, PNorm = 69.0420, GNorm = 1.5116, lr_0 = 9.7207e-04
Validation prc-auc = 0.456200
Epoch 25
Validation prc-auc = 0.450138
Epoch 26
Validation prc-auc = 0.448433
Epoch 27
Validation prc-auc = 0.444940
Epoch 28
Validation prc-auc = 0.441578
Epoch 29
Loss = 2.3328e-01, PNorm = 69.1323, GNorm = 1.3011, lr_0 = 9.6376e-04
Validation prc-auc = 0.398472
Epoch 30
Validation prc-auc = 0.348639
Epoch 31
Validation prc-auc = 0.335165
Epoch 32
Validation prc-auc = 0.334357
Epoch 33
Validation prc-auc = 0.338847
Epoch 34
Loss = 2.2069e-01, PNorm = 69.2263, GNorm = 1.6756, lr_0 = 9.5552e-04
Validation prc-auc = 0.367946
Epoch 35
Validation prc-auc = 0.408706
Epoch 36
Validation prc-auc = 0.451291
Epoch 37
Validation prc-auc = 0.390712
Epoch 38
Validation prc-auc = 0.361780
Epoch 39
Loss = 2.1340e-01, PNorm = 69.3325, GNorm = 1.6572, lr_0 = 9.4735e-04
Validation prc-auc = 0.370661
Epoch 40
Validation prc-auc = 0.406210
Epoch 41
Validation prc-auc = 0.425967
Epoch 42
Validation prc-auc = 0.420427
Epoch 43
Validation prc-auc = 0.384392
Epoch 44
Loss = 2.4874e-01, PNorm = 69.4376, GNorm = 3.4482, lr_0 = 9.3925e-04
Validation prc-auc = 0.406061
Epoch 45
Validation prc-auc = 0.360766
Epoch 46
Validation prc-auc = 0.411136
Epoch 47
Validation prc-auc = 0.395406
Epoch 48
Validation prc-auc = 0.404814
Epoch 49
Loss = 1.4924e-01, PNorm = 69.5517, GNorm = 2.1043, lr_0 = 9.3122e-04
Validation prc-auc = 0.432366
Epoch 50
Validation prc-auc = 0.434646
Epoch 51
Validation prc-auc = 0.426296
Epoch 52
Validation prc-auc = 0.408303
Epoch 53
Validation prc-auc = 0.396661
Epoch 54
Loss = 2.2965e-01, PNorm = 69.6772, GNorm = 1.4102, lr_0 = 9.2326e-04
Validation prc-auc = 0.399575
Epoch 55
Validation prc-auc = 0.415510
Epoch 56
Validation prc-auc = 0.370045
Epoch 57
Validation prc-auc = 0.361198
Epoch 58
Validation prc-auc = 0.348059
Epoch 59
Loss = 1.9192e-01, PNorm = 69.8051, GNorm = 1.8228, lr_0 = 9.1537e-04
Validation prc-auc = 0.332662
Epoch 60
Validation prc-auc = 0.334164
Epoch 61
Validation prc-auc = 0.339047
Epoch 62
Validation prc-auc = 0.337027
Epoch 63
Validation prc-auc = 0.388930
Epoch 64
Loss = 1.0908e-01, PNorm = 69.9426, GNorm = 1.0825, lr_0 = 9.0754e-04
Validation prc-auc = 0.348894
Epoch 65
Validation prc-auc = 0.371650
Epoch 66
Validation prc-auc = 0.412602
Epoch 67
Validation prc-auc = 0.410674
Epoch 68
Validation prc-auc = 0.421383
Epoch 69
Loss = 1.4831e-01, PNorm = 70.0958, GNorm = 2.4694, lr_0 = 8.9978e-04
Validation prc-auc = 0.431416
Epoch 70
Validation prc-auc = 0.359413
Epoch 71
Validation prc-auc = 0.432426
Epoch 72
Validation prc-auc = 0.401787
Epoch 73
Validation prc-auc = 0.386694
Epoch 74
Loss = 2.5730e-01, PNorm = 70.2418, GNorm = 1.5423, lr_0 = 8.9209e-04
Validation prc-auc = 0.402012
Epoch 75
Validation prc-auc = 0.398112
Epoch 76
Validation prc-auc = 0.408787
Epoch 77
Validation prc-auc = 0.405429
Epoch 78
Validation prc-auc = 0.419887
Epoch 79
Loss = 1.0444e-01, PNorm = 70.4026, GNorm = 1.3924, lr_0 = 8.8447e-04
Validation prc-auc = 0.383784
Epoch 80
Validation prc-auc = 0.393341
Epoch 81
Validation prc-auc = 0.400479
Epoch 82
Validation prc-auc = 0.406076
Epoch 83
Validation prc-auc = 0.410694
Epoch 84
Loss = 1.6422e-01, PNorm = 70.5591, GNorm = 1.8710, lr_0 = 8.7691e-04
Validation prc-auc = 0.416589
Epoch 85
Validation prc-auc = 0.433135
Epoch 86
Validation prc-auc = 0.374157
Epoch 87
Validation prc-auc = 0.372591
Epoch 88
Validation prc-auc = 0.359496
Epoch 89
Loss = 8.2443e-02, PNorm = 70.7474, GNorm = 1.3745, lr_0 = 8.6941e-04
Validation prc-auc = 0.337052
Epoch 90
Validation prc-auc = 0.332270
Epoch 91
Validation prc-auc = 0.336010
Epoch 92
Validation prc-auc = 0.346649
Epoch 93
Validation prc-auc = 0.354574
Epoch 94
Loss = 7.5620e-02, PNorm = 70.9065, GNorm = 1.4346, lr_0 = 8.6198e-04
Validation prc-auc = 0.362854
Epoch 95
Validation prc-auc = 0.365528
Epoch 96
Validation prc-auc = 0.366214
Epoch 97
Validation prc-auc = 0.365215
Epoch 98
Validation prc-auc = 0.352803
Epoch 99
Loss = 9.8618e-02, PNorm = 71.0705, GNorm = 0.9981, lr_0 = 8.5461e-04
Validation prc-auc = 0.345075
Epoch 100
Validation prc-auc = 0.343755
Epoch 101
Validation prc-auc = 0.345296
Epoch 102
Validation prc-auc = 0.397301
Epoch 103
Validation prc-auc = 0.424860
Epoch 104
Loss = 1.2584e-01, PNorm = 71.2344, GNorm = 0.9670, lr_0 = 8.4730e-04
Validation prc-auc = 0.447643
Epoch 105
Validation prc-auc = 0.433081
Epoch 106
Validation prc-auc = 0.433702
Epoch 107
Validation prc-auc = 0.437704
Epoch 108
Validation prc-auc = 0.463687
Epoch 109
Loss = 4.6971e-02, PNorm = 71.3872, GNorm = 0.6201, lr_0 = 8.4006e-04
Validation prc-auc = 0.457605
Epoch 110
Validation prc-auc = 0.457209
Epoch 111
Validation prc-auc = 0.457177
Epoch 112
Validation prc-auc = 0.457271
Epoch 113
Validation prc-auc = 0.456010
Epoch 114
Loss = 7.5905e-02, PNorm = 71.5337, GNorm = 1.0349, lr_0 = 8.3288e-04
Validation prc-auc = 0.440051
Epoch 115
Validation prc-auc = 0.435622
Epoch 116
Validation prc-auc = 0.444484
Epoch 117
Validation prc-auc = 0.359669
Epoch 118
Validation prc-auc = 0.362606
Epoch 119
Loss = 5.9688e-02, PNorm = 71.6750, GNorm = 0.6088, lr_0 = 8.2576e-04
Validation prc-auc = 0.365604
Epoch 120
Validation prc-auc = 0.371081
Epoch 121
Validation prc-auc = 0.382784
Epoch 122
Validation prc-auc = 0.384780
Epoch 123
Validation prc-auc = 0.385565
Epoch 124
Loss = 5.3834e-02, PNorm = 71.8293, GNorm = 0.8164, lr_0 = 8.1870e-04
Validation prc-auc = 0.376946
Epoch 125
Validation prc-auc = 0.376303
Epoch 126
Validation prc-auc = 0.426265
Epoch 127
Validation prc-auc = 0.466725
Epoch 128
Validation prc-auc = 0.421069
Epoch 129
Loss = 1.0336e-01, PNorm = 71.9979, GNorm = 1.3788, lr_0 = 8.1170e-04
Validation prc-auc = 0.443412
Epoch 130
Validation prc-auc = 0.419173
Epoch 131
Validation prc-auc = 0.415263
Epoch 132
Validation prc-auc = 0.438345
Epoch 133
Validation prc-auc = 0.468332
Epoch 134
Loss = 8.0754e-02, PNorm = 72.1948, GNorm = 1.1340, lr_0 = 8.0476e-04
Validation prc-auc = 0.468319
Epoch 135
Validation prc-auc = 0.465192
Epoch 136
Validation prc-auc = 0.447261
Epoch 137
Validation prc-auc = 0.414342
Epoch 138
Validation prc-auc = 0.420282
Epoch 139
Loss = 5.7881e-02, PNorm = 72.3884, GNorm = 1.0420, lr_0 = 7.9788e-04
Validation prc-auc = 0.433170
Epoch 140
Validation prc-auc = 0.448328
Epoch 141
Validation prc-auc = 0.432508
Epoch 142
Validation prc-auc = 0.429837
Epoch 143
Validation prc-auc = 0.424869
Epoch 144
Loss = 5.7460e-02, PNorm = 72.5430, GNorm = 0.6014, lr_0 = 7.9106e-04
Validation prc-auc = 0.429831
Epoch 145
Validation prc-auc = 0.428466
Epoch 146
Validation prc-auc = 0.451051
Epoch 147
Validation prc-auc = 0.445224
Epoch 148
Validation prc-auc = 0.446068
Epoch 149
Loss = 9.0476e-02, PNorm = 72.7131, GNorm = 0.7566, lr_0 = 7.8430e-04
Validation prc-auc = 0.418864
Epoch 150
Validation prc-auc = 0.418510
Epoch 151
Validation prc-auc = 0.389264
Epoch 152
Validation prc-auc = 0.416692
Epoch 153
Validation prc-auc = 0.411429
Epoch 154
Loss = 3.2774e-02, PNorm = 72.8683, GNorm = 0.3785, lr_0 = 7.7759e-04
Validation prc-auc = 0.411892
Epoch 155
Validation prc-auc = 0.424355
Epoch 156
Validation prc-auc = 0.428879
Epoch 157
Validation prc-auc = 0.419674
Epoch 158
Validation prc-auc = 0.389621
Epoch 159
Loss = 3.6816e-02, PNorm = 73.0149, GNorm = 0.9554, lr_0 = 7.7095e-04
Validation prc-auc = 0.397581
Epoch 160
Validation prc-auc = 0.420052
Epoch 161
Validation prc-auc = 0.420114
Epoch 162
Validation prc-auc = 0.429565
Epoch 163
Validation prc-auc = 0.427476
Epoch 164
Loss = 2.3903e-02, PNorm = 73.1734, GNorm = 0.3636, lr_0 = 7.6436e-04
Validation prc-auc = 0.427370
Epoch 165
Validation prc-auc = 0.434734
Epoch 166
Validation prc-auc = 0.431067
Epoch 167
Validation prc-auc = 0.431448
Epoch 168
Validation prc-auc = 0.400752
Epoch 169
Loss = 2.3574e-02, PNorm = 73.3216, GNorm = 0.1496, lr_0 = 7.5782e-04
Validation prc-auc = 0.406295
Epoch 170
Validation prc-auc = 0.429945
Epoch 171
Validation prc-auc = 0.353854
Epoch 172
Validation prc-auc = 0.419868
Epoch 173
Validation prc-auc = 0.405204
Epoch 174
Loss = 5.5972e-02, PNorm = 73.4838, GNorm = 0.6102, lr_0 = 7.5134e-04
Validation prc-auc = 0.361753
Epoch 175
Validation prc-auc = 0.369056
Epoch 176
Validation prc-auc = 0.352707
Epoch 177
Validation prc-auc = 0.432415
Epoch 178
Validation prc-auc = 0.422989
Epoch 179
Loss = 9.4527e-02, PNorm = 73.6777, GNorm = 1.6498, lr_0 = 7.4492e-04
Validation prc-auc = 0.424160
Epoch 180
Validation prc-auc = 0.406451
Epoch 181
Validation prc-auc = 0.390228
Epoch 182
Validation prc-auc = 0.374417
Epoch 183
Validation prc-auc = 0.362867
Epoch 184
Loss = 7.5100e-02, PNorm = 73.8333, GNorm = 1.5696, lr_0 = 7.3855e-04
Validation prc-auc = 0.370686
Epoch 185
Validation prc-auc = 0.390686
Epoch 186
Validation prc-auc = 0.390648
Epoch 187
Validation prc-auc = 0.408001
Epoch 188
Validation prc-auc = 0.403552
Epoch 189
Loss = 4.0120e-02, PNorm = 73.9973, GNorm = 0.2609, lr_0 = 7.3224e-04
Validation prc-auc = 0.411069
Epoch 190
Validation prc-auc = 0.417032
Epoch 191
Validation prc-auc = 0.423347
Epoch 192
Validation prc-auc = 0.432590
Epoch 193
Validation prc-auc = 0.422690
Epoch 194
Loss = 8.8555e-02, PNorm = 74.1331, GNorm = 1.3906, lr_0 = 7.2598e-04
Validation prc-auc = 0.418525
Epoch 195
Validation prc-auc = 0.417570
Epoch 196
Validation prc-auc = 0.413963
Epoch 197
Validation prc-auc = 0.431736
Epoch 198
Validation prc-auc = 0.436654
Epoch 199
Loss = 4.0584e-02, PNorm = 74.3249, GNorm = 0.6695, lr_0 = 7.1977e-04
Validation prc-auc = 0.430719
Epoch 200
Validation prc-auc = 0.431105
Epoch 201
Validation prc-auc = 0.429429
Epoch 202
Validation prc-auc = 0.428482
Epoch 203
Validation prc-auc = 0.428177
Epoch 204
Loss = 1.0192e-01, PNorm = 74.4882, GNorm = 1.6517, lr_0 = 7.1362e-04
Validation prc-auc = 0.423436
Epoch 205
Validation prc-auc = 0.425341
Epoch 206
Validation prc-auc = 0.422948
Epoch 207
Validation prc-auc = 0.421138
Epoch 208
Validation prc-auc = 0.418633
Epoch 209
Loss = 4.1058e-02, PNorm = 74.6011, GNorm = 0.3506, lr_0 = 7.0752e-04
Validation prc-auc = 0.419656
Epoch 210
Validation prc-auc = 0.428688
Epoch 211
Validation prc-auc = 0.428690
Epoch 212
Validation prc-auc = 0.416993
Epoch 213
Validation prc-auc = 0.410159
Epoch 214
Loss = 4.4695e-02, PNorm = 74.7153, GNorm = 0.9679, lr_0 = 7.0147e-04
Validation prc-auc = 0.412726
Epoch 215
Validation prc-auc = 0.411324
Epoch 216
Validation prc-auc = 0.402270
Epoch 217
Validation prc-auc = 0.408175
Epoch 218
Validation prc-auc = 0.415609
Epoch 219
Loss = 1.6968e-02, PNorm = 74.8082, GNorm = 0.0828, lr_0 = 6.9548e-04
Validation prc-auc = 0.394515
Epoch 220
Validation prc-auc = 0.421655
Epoch 221
Validation prc-auc = 0.400171
Epoch 222
Validation prc-auc = 0.396449
Epoch 223
Validation prc-auc = 0.401403
Epoch 224
Loss = 3.5160e-02, PNorm = 74.8953, GNorm = 1.3943, lr_0 = 6.8953e-04
Validation prc-auc = 0.401559
Epoch 225
Validation prc-auc = 0.411382
Epoch 226
Validation prc-auc = 0.413915
Epoch 227
Validation prc-auc = 0.428599
Epoch 228
Validation prc-auc = 0.422454
Epoch 229
Loss = 1.2660e-02, PNorm = 74.9900, GNorm = 0.0802, lr_0 = 6.8364e-04
Validation prc-auc = 0.420878
Epoch 230
Validation prc-auc = 0.429746
Epoch 231
Validation prc-auc = 0.440606
Epoch 232
Validation prc-auc = 0.443129
Epoch 233
Validation prc-auc = 0.411895
Epoch 234
Loss = 2.0515e-02, PNorm = 75.0922, GNorm = 0.5589, lr_0 = 6.7779e-04
Validation prc-auc = 0.425540
Epoch 235
Validation prc-auc = 0.424923
Epoch 236
Validation prc-auc = 0.422612
Epoch 237
Validation prc-auc = 0.434669
Epoch 238
Validation prc-auc = 0.435016
Epoch 239
Loss = 1.0547e-02, PNorm = 75.1920, GNorm = 0.3795, lr_0 = 6.7200e-04
Validation prc-auc = 0.434233
Epoch 240
Validation prc-auc = 0.418286
Epoch 241
Validation prc-auc = 0.411435
Epoch 242
Validation prc-auc = 0.412578
Epoch 243
Validation prc-auc = 0.414100
Epoch 244
Loss = 7.8671e-03, PNorm = 75.2627, GNorm = 0.1271, lr_0 = 6.6625e-04
Validation prc-auc = 0.417272
Epoch 245
Validation prc-auc = 0.420923
Epoch 246
Validation prc-auc = 0.418211
Epoch 247
Validation prc-auc = 0.419590
Epoch 248
Validation prc-auc = 0.413153
Epoch 249
Loss = 8.8865e-03, PNorm = 75.3664, GNorm = 0.2405, lr_0 = 6.6056e-04
Validation prc-auc = 0.419158
Epoch 250
Validation prc-auc = 0.420814
Epoch 251
Validation prc-auc = 0.423129
Epoch 252
Validation prc-auc = 0.433500
Epoch 253
Validation prc-auc = 0.432831
Epoch 254
Loss = 1.8244e-02, PNorm = 75.4645, GNorm = 0.2752, lr_0 = 6.5491e-04
Validation prc-auc = 0.421517
Epoch 255
Validation prc-auc = 0.424467
Epoch 256
Validation prc-auc = 0.424862
Epoch 257
Validation prc-auc = 0.426396
Epoch 258
Validation prc-auc = 0.420723
Epoch 259
Loss = 1.4909e-02, PNorm = 75.5481, GNorm = 0.5433, lr_0 = 6.4931e-04
Validation prc-auc = 0.432353
Epoch 260
Validation prc-auc = 0.432429
Epoch 261
Validation prc-auc = 0.428203
Epoch 262
Validation prc-auc = 0.424523
Epoch 263
Validation prc-auc = 0.438555
Epoch 264
Loss = 1.0070e-02, PNorm = 75.6176, GNorm = 0.1213, lr_0 = 6.4376e-04
Validation prc-auc = 0.430815
Epoch 265
Validation prc-auc = 0.429725
Epoch 266
Validation prc-auc = 0.405151
Epoch 267
Validation prc-auc = 0.366904
Epoch 268
Validation prc-auc = 0.370310
Epoch 269
Loss = 2.3320e-02, PNorm = 75.6877, GNorm = 0.5732, lr_0 = 6.3826e-04
Validation prc-auc = 0.373828
Epoch 270
Validation prc-auc = 0.421876
Epoch 271
Validation prc-auc = 0.445514
Epoch 272
Validation prc-auc = 0.440085
Epoch 273
Validation prc-auc = 0.428086
Epoch 274
Loss = 3.0906e-02, PNorm = 75.7784, GNorm = 0.7756, lr_0 = 6.3280e-04
Validation prc-auc = 0.416200
Epoch 275
Validation prc-auc = 0.405314
Epoch 276
Validation prc-auc = 0.423598
Epoch 277
Validation prc-auc = 0.432365
Epoch 278
Validation prc-auc = 0.395961
Epoch 279
Loss = 1.0536e-02, PNorm = 75.8467, GNorm = 0.1642, lr_0 = 6.2739e-04
Validation prc-auc = 0.336986
Epoch 280
Validation prc-auc = 0.346910
Epoch 281
Validation prc-auc = 0.349662
Epoch 282
Validation prc-auc = 0.351824
Epoch 283
Validation prc-auc = 0.355303
Epoch 284
Loss = 1.7526e-02, PNorm = 75.9069, GNorm = 0.6822, lr_0 = 6.2203e-04
Validation prc-auc = 0.350749
Epoch 285
Validation prc-auc = 0.398458
Epoch 286
Validation prc-auc = 0.398135
Epoch 287
Validation prc-auc = 0.397550
Epoch 288
Validation prc-auc = 0.425182
Epoch 289
Loss = 4.8003e-03, PNorm = 75.9549, GNorm = 0.0669, lr_0 = 6.1671e-04
Validation prc-auc = 0.424349
Epoch 290
Validation prc-auc = 0.424252
Epoch 291
Validation prc-auc = 0.423822
Epoch 292
Validation prc-auc = 0.423404
Epoch 293
Validation prc-auc = 0.424409
Epoch 294
Loss = 1.3432e-02, PNorm = 75.9866, GNorm = 0.5868, lr_0 = 6.1144e-04
Validation prc-auc = 0.424134
Epoch 295
Validation prc-auc = 0.425965
Epoch 296
Validation prc-auc = 0.425082
Epoch 297
Validation prc-auc = 0.421239
Epoch 298
Validation prc-auc = 0.419764
Epoch 299
Loss = 9.4271e-03, PNorm = 76.0242, GNorm = 0.1002, lr_0 = 6.0621e-04
Validation prc-auc = 0.417565
Model 0 best validation prc-auc = 0.564213 on epoch 4
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.461383
Ensemble test prc-auc = 0.461383
Fold 8
Splitting data with seed 8
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.25, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1400, bias=False)
        (W_h): Linear(in_features=1400, out_features=1400, bias=False)
        (W_o): Linear(in_features=1533, out_features=1400, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.25, inplace=False)
    (1): Linear(in_features=1700, out_features=1400, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.25, inplace=False)
    (4): Linear(in_features=1400, out_features=1, bias=True)
  )
)
Number of parameters = 6,696,201
Moving model to cuda
Epoch 0
Validation prc-auc = 0.414654
Epoch 1
Validation prc-auc = 0.481372
Epoch 2
Validation prc-auc = 0.472049
Epoch 3
Validation prc-auc = 0.430605
Epoch 4
Loss = 5.4455e-01, PNorm = 68.3974, GNorm = 3.1291, lr_0 = 6.5000e-04
Validation prc-auc = 0.425438
Epoch 5
Validation prc-auc = 0.420195
Epoch 6
Validation prc-auc = 0.416046
Epoch 7
Validation prc-auc = 0.405395
Epoch 8
Validation prc-auc = 0.400655
Epoch 9
Loss = 4.0595e-01, PNorm = 68.6052, GNorm = 2.3346, lr_0 = 9.9743e-04
Validation prc-auc = 0.393549
Epoch 10
Validation prc-auc = 0.392804
Epoch 11
Validation prc-auc = 0.426413
Epoch 12
Validation prc-auc = 0.424409
Epoch 13
Validation prc-auc = 0.410544
Epoch 14
Loss = 4.0753e-01, PNorm = 68.8218, GNorm = 2.4683, lr_0 = 9.8890e-04
Validation prc-auc = 0.390141
Epoch 15
Validation prc-auc = 0.397217
Epoch 16
Validation prc-auc = 0.437239
Epoch 17
Validation prc-auc = 0.454778
Epoch 18
Validation prc-auc = 0.397421
Epoch 19
Loss = 2.7569e-01, PNorm = 68.9848, GNorm = 2.7887, lr_0 = 9.8045e-04
Validation prc-auc = 0.363503
Epoch 20
Validation prc-auc = 0.399950
Epoch 21
Validation prc-auc = 0.365466
Epoch 22
Validation prc-auc = 0.340434
Epoch 23
Validation prc-auc = 0.293526
Epoch 24
Loss = 2.9850e-01, PNorm = 69.1097, GNorm = 2.1024, lr_0 = 9.7207e-04
Validation prc-auc = 0.299305
Epoch 25
Validation prc-auc = 0.350986
Epoch 26
Validation prc-auc = 0.355831
Epoch 27
Validation prc-auc = 0.298396
Epoch 28
Validation prc-auc = 0.297156
Epoch 29
Loss = 2.5031e-01, PNorm = 69.2180, GNorm = 2.7149, lr_0 = 9.6376e-04
Validation prc-auc = 0.276662
Epoch 30
Validation prc-auc = 0.291107
Epoch 31
Validation prc-auc = 0.314977
Epoch 32
Validation prc-auc = 0.303105
Epoch 33
Validation prc-auc = 0.281378
Epoch 34
Loss = 2.5839e-01, PNorm = 69.3342, GNorm = 1.8313, lr_0 = 9.5552e-04
Validation prc-auc = 0.259609
Epoch 35
Validation prc-auc = 0.257686
Epoch 36
Validation prc-auc = 0.266721
Epoch 37
Validation prc-auc = 0.319381
Epoch 38
Validation prc-auc = 0.347834
Epoch 39
Loss = 2.1176e-01, PNorm = 69.4492, GNorm = 2.2703, lr_0 = 9.4735e-04
Validation prc-auc = 0.378645
Epoch 40
Validation prc-auc = 0.417246
Epoch 41
Validation prc-auc = 0.373976
Epoch 42
Validation prc-auc = 0.373858
Epoch 43
Validation prc-auc = 0.365569
Epoch 44
Loss = 1.4267e-01, PNorm = 69.5846, GNorm = 1.6074, lr_0 = 9.3925e-04
Validation prc-auc = 0.387433
Epoch 45
Validation prc-auc = 0.374974
Epoch 46
Validation prc-auc = 0.375613
Epoch 47
Validation prc-auc = 0.347503
Epoch 48
Validation prc-auc = 0.362592
Epoch 49
Loss = 1.4859e-01, PNorm = 69.7173, GNorm = 1.3975, lr_0 = 9.3122e-04
Validation prc-auc = 0.359832
Epoch 50
Validation prc-auc = 0.389555
Epoch 51
Validation prc-auc = 0.353670
Epoch 52
Validation prc-auc = 0.354436
Epoch 53
Validation prc-auc = 0.329464
Epoch 54
Loss = 1.3104e-01, PNorm = 69.8724, GNorm = 2.4418, lr_0 = 9.2326e-04
Validation prc-auc = 0.365550
Epoch 55
Validation prc-auc = 0.330507
Epoch 56
Validation prc-auc = 0.346402
Epoch 57
Validation prc-auc = 0.340367
Epoch 58
Validation prc-auc = 0.314818
Epoch 59
Loss = 2.2952e-01, PNorm = 70.0341, GNorm = 1.2786, lr_0 = 9.1537e-04
Validation prc-auc = 0.306648
Epoch 60
Validation prc-auc = 0.301544
Epoch 61
Validation prc-auc = 0.319858
Epoch 62
Validation prc-auc = 0.321287
Epoch 63
Validation prc-auc = 0.325555
Epoch 64
Loss = 1.7350e-01, PNorm = 70.1755, GNorm = 1.3991, lr_0 = 9.0754e-04
Validation prc-auc = 0.336795
Epoch 65
Validation prc-auc = 0.352140
Epoch 66
Validation prc-auc = 0.356993
Epoch 67
Validation prc-auc = 0.360896
Epoch 68
Validation prc-auc = 0.359862
Epoch 69
Loss = 2.4401e-01, PNorm = 70.3405, GNorm = 2.1748, lr_0 = 8.9978e-04
Validation prc-auc = 0.364493
Epoch 70
Validation prc-auc = 0.364861
Epoch 71
Validation prc-auc = 0.368237
Epoch 72
Validation prc-auc = 0.366968
Epoch 73
Validation prc-auc = 0.364722
Epoch 74
Loss = 8.5415e-02, PNorm = 70.5060, GNorm = 1.1677, lr_0 = 8.9209e-04
Validation prc-auc = 0.374329
Epoch 75
Validation prc-auc = 0.373075
Epoch 76
Validation prc-auc = 0.364436
Epoch 77
Validation prc-auc = 0.366187
Epoch 78
Validation prc-auc = 0.368667
Epoch 79
Loss = 9.1619e-02, PNorm = 70.6536, GNorm = 0.9020, lr_0 = 8.8447e-04
Validation prc-auc = 0.372368
Epoch 80
Validation prc-auc = 0.373740
Epoch 81
Validation prc-auc = 0.379182
Epoch 82
Validation prc-auc = 0.373857
Epoch 83
Validation prc-auc = 0.372613
Epoch 84
Loss = 1.5565e-01, PNorm = 70.7930, GNorm = 1.1700, lr_0 = 8.7691e-04
Validation prc-auc = 0.368045
Epoch 85
Validation prc-auc = 0.418399
Epoch 86
Validation prc-auc = 0.379573
Epoch 87
Validation prc-auc = 0.370495
Epoch 88
Validation prc-auc = 0.361097
Epoch 89
Loss = 1.5887e-01, PNorm = 70.9364, GNorm = 2.8288, lr_0 = 8.6941e-04
Validation prc-auc = 0.344725
Epoch 90
Validation prc-auc = 0.307237
Epoch 91
Validation prc-auc = 0.301983
Epoch 92
Validation prc-auc = 0.317690
Epoch 93
Validation prc-auc = 0.341082
Epoch 94
Loss = 1.0926e-01, PNorm = 71.0642, GNorm = 1.4431, lr_0 = 8.6198e-04
Validation prc-auc = 0.342652
Epoch 95
Validation prc-auc = 0.335083
Epoch 96
Validation prc-auc = 0.320100
Epoch 97
Validation prc-auc = 0.316654
Epoch 98
Validation prc-auc = 0.330390
Epoch 99
Loss = 8.1867e-02, PNorm = 71.2184, GNorm = 0.7993, lr_0 = 8.5461e-04
Validation prc-auc = 0.334095
Epoch 100
Validation prc-auc = 0.346619
Epoch 101
Validation prc-auc = 0.347421
Epoch 102
Validation prc-auc = 0.345619
Epoch 103
Validation prc-auc = 0.340857
Epoch 104
Loss = 9.8934e-02, PNorm = 71.3771, GNorm = 1.6250, lr_0 = 8.4730e-04
Validation prc-auc = 0.348612
Epoch 105
Validation prc-auc = 0.354020
Epoch 106
Validation prc-auc = 0.350098
Epoch 107
Validation prc-auc = 0.344629
Epoch 108
Validation prc-auc = 0.344486
Epoch 109
Loss = 9.1065e-02, PNorm = 71.5186, GNorm = 0.8229, lr_0 = 8.4006e-04
Validation prc-auc = 0.335765
Epoch 110
Validation prc-auc = 0.331789
Epoch 111
Validation prc-auc = 0.327712
Epoch 112
Validation prc-auc = 0.373598
Epoch 113
Validation prc-auc = 0.311727
Epoch 114
Loss = 7.9103e-02, PNorm = 71.6445, GNorm = 1.7940, lr_0 = 8.3288e-04
Validation prc-auc = 0.322876
Epoch 115
Validation prc-auc = 0.329523
Epoch 116
Validation prc-auc = 0.333123
Epoch 117
Validation prc-auc = 0.333455
Epoch 118
Validation prc-auc = 0.340824
Epoch 119
Loss = 1.1832e-01, PNorm = 71.8024, GNorm = 1.3055, lr_0 = 8.2576e-04
Validation prc-auc = 0.349701
Epoch 120
Validation prc-auc = 0.361612
Epoch 121
Validation prc-auc = 0.355467
Epoch 122
Validation prc-auc = 0.391968
Epoch 123
Validation prc-auc = 0.402278
Epoch 124
Loss = 8.7070e-02, PNorm = 71.9808, GNorm = 0.6174, lr_0 = 8.1870e-04
Validation prc-auc = 0.363473
Epoch 125
Validation prc-auc = 0.362838
Epoch 126
Validation prc-auc = 0.352718
Epoch 127
Validation prc-auc = 0.360214
Epoch 128
Validation prc-auc = 0.358536
Epoch 129
Loss = 3.7084e-02, PNorm = 72.1666, GNorm = 0.6218, lr_0 = 8.1170e-04
Validation prc-auc = 0.339423
Epoch 130
Validation prc-auc = 0.335616
Epoch 131
Validation prc-auc = 0.344825
Epoch 132
Validation prc-auc = 0.341943
Epoch 133
Validation prc-auc = 0.340566
Epoch 134
Loss = 5.4560e-02, PNorm = 72.3453, GNorm = 0.9917, lr_0 = 8.0476e-04
Validation prc-auc = 0.385936
Epoch 135
Validation prc-auc = 0.377609
Epoch 136
Validation prc-auc = 0.392603
Epoch 137
Validation prc-auc = 0.390118
Epoch 138
Validation prc-auc = 0.380194
Epoch 139
Loss = 3.4691e-02, PNorm = 72.5072, GNorm = 0.4449, lr_0 = 7.9788e-04
Validation prc-auc = 0.380020
Epoch 140
Validation prc-auc = 0.391399
Epoch 141
Validation prc-auc = 0.401742
Epoch 142
Validation prc-auc = 0.406654
Epoch 143
Validation prc-auc = 0.403230
Epoch 144
Loss = 5.3555e-02, PNorm = 72.6575, GNorm = 1.0814, lr_0 = 7.9106e-04
Validation prc-auc = 0.394586
Epoch 145
Validation prc-auc = 0.387279
Epoch 146
Validation prc-auc = 0.412810
Epoch 147
Validation prc-auc = 0.343103
Epoch 148
Validation prc-auc = 0.359988
Epoch 149
Loss = 2.8324e-02, PNorm = 72.8061, GNorm = 0.5092, lr_0 = 7.8430e-04
Validation prc-auc = 0.352647
Epoch 150
Validation prc-auc = 0.357164
Epoch 151
Validation prc-auc = 0.344993
Epoch 152
Validation prc-auc = 0.344617
Epoch 153
Validation prc-auc = 0.340867
Epoch 154
Loss = 4.1328e-02, PNorm = 72.9437, GNorm = 0.9699, lr_0 = 7.7759e-04
Validation prc-auc = 0.337222
Epoch 155
Validation prc-auc = 0.327091
Epoch 156
Validation prc-auc = 0.328302
Epoch 157
Validation prc-auc = 0.331830
Epoch 158
Validation prc-auc = 0.329369
Epoch 159
Loss = 3.8951e-02, PNorm = 73.0672, GNorm = 0.8967, lr_0 = 7.7095e-04
Validation prc-auc = 0.330500
Epoch 160
Validation prc-auc = 0.330525
Epoch 161
Validation prc-auc = 0.325334
Epoch 162
Validation prc-auc = 0.316324
Epoch 163
Validation prc-auc = 0.403244
Epoch 164
Loss = 2.8005e-02, PNorm = 73.1842, GNorm = 0.7403, lr_0 = 7.6436e-04
Validation prc-auc = 0.339409
Epoch 165
Validation prc-auc = 0.344625
Epoch 166
Validation prc-auc = 0.362645
Epoch 167
Validation prc-auc = 0.351149
Epoch 168
Validation prc-auc = 0.344145
Epoch 169
Loss = 1.8048e-02, PNorm = 73.3102, GNorm = 0.0828, lr_0 = 7.5782e-04
Validation prc-auc = 0.335939
Epoch 170
Validation prc-auc = 0.409772
Epoch 171
Validation prc-auc = 0.323905
Epoch 172
Validation prc-auc = 0.314228
Epoch 173
Validation prc-auc = 0.314606
Epoch 174
Loss = 2.4536e-02, PNorm = 73.4441, GNorm = 0.8347, lr_0 = 7.5134e-04
Validation prc-auc = 0.325503
Epoch 175
Validation prc-auc = 0.375979
Epoch 176
Validation prc-auc = 0.385603
Epoch 177
Validation prc-auc = 0.381542
Epoch 178
Validation prc-auc = 0.381073
Epoch 179
Loss = 2.0271e-02, PNorm = 73.5603, GNorm = 0.5640, lr_0 = 7.4492e-04
Validation prc-auc = 0.385247
Epoch 180
Validation prc-auc = 0.389283
Epoch 181
Validation prc-auc = 0.400595
Epoch 182
Validation prc-auc = 0.313472
Epoch 183
Validation prc-auc = 0.309026
Epoch 184
Loss = 1.3123e-02, PNorm = 73.6592, GNorm = 0.3478, lr_0 = 7.3855e-04
Validation prc-auc = 0.309120
Epoch 185
Validation prc-auc = 0.334803
Epoch 186
Validation prc-auc = 0.383107
Epoch 187
Validation prc-auc = 0.405951
Epoch 188
Validation prc-auc = 0.402284
Epoch 189
Loss = 4.5061e-02, PNorm = 73.7690, GNorm = 0.8724, lr_0 = 7.3224e-04
Validation prc-auc = 0.397537
Epoch 190
Validation prc-auc = 0.390365
Epoch 191
Validation prc-auc = 0.386448
Epoch 192
Validation prc-auc = 0.357761
Epoch 193
Validation prc-auc = 0.358635
Epoch 194
Loss = 3.9701e-02, PNorm = 73.8862, GNorm = 0.5219, lr_0 = 7.2598e-04
Validation prc-auc = 0.390957
Epoch 195
Validation prc-auc = 0.386442
Epoch 196
Validation prc-auc = 0.391991
Epoch 197
Validation prc-auc = 0.396209
Epoch 198
Validation prc-auc = 0.425217
Epoch 199
Loss = 5.4453e-02, PNorm = 73.9865, GNorm = 1.3441, lr_0 = 7.1977e-04
Validation prc-auc = 0.443557
Epoch 200
Validation prc-auc = 0.366577
Epoch 201
Validation prc-auc = 0.348726
Epoch 202
Validation prc-auc = 0.351724
Epoch 203
Validation prc-auc = 0.354005
Epoch 204
Loss = 2.4949e-02, PNorm = 74.0977, GNorm = 0.4342, lr_0 = 7.1362e-04
Validation prc-auc = 0.349713
Epoch 205
Validation prc-auc = 0.351259
Epoch 206
Validation prc-auc = 0.351287
Epoch 207
Validation prc-auc = 0.345023
Epoch 208
Validation prc-auc = 0.343735
Epoch 209
Loss = 1.8573e-02, PNorm = 74.2033, GNorm = 0.5312, lr_0 = 7.0752e-04
Validation prc-auc = 0.343099
Epoch 210
Validation prc-auc = 0.344583
Epoch 211
Validation prc-auc = 0.339685
Epoch 212
Validation prc-auc = 0.340909
Epoch 213
Validation prc-auc = 0.338687
Epoch 214
Loss = 1.1146e-02, PNorm = 74.3057, GNorm = 0.0553, lr_0 = 7.0147e-04
Validation prc-auc = 0.338751
Epoch 215
Validation prc-auc = 0.330540
Epoch 216
Validation prc-auc = 0.325334
Epoch 217
Validation prc-auc = 0.316335
Epoch 218
Validation prc-auc = 0.363301
Epoch 219
Loss = 2.7907e-02, PNorm = 74.3779, GNorm = 0.2276, lr_0 = 6.9548e-04
Validation prc-auc = 0.360991
Epoch 220
Validation prc-auc = 0.361260
Epoch 221
Validation prc-auc = 0.392913
Epoch 222
Validation prc-auc = 0.395240
Epoch 223
Validation prc-auc = 0.398820
Epoch 224
Loss = 4.3969e-03, PNorm = 74.4416, GNorm = 0.1082, lr_0 = 6.8953e-04
Validation prc-auc = 0.400444
Epoch 225
Validation prc-auc = 0.377432
Epoch 226
Validation prc-auc = 0.326275
Epoch 227
Validation prc-auc = 0.328136
Epoch 228
Validation prc-auc = 0.321139
Epoch 229
Loss = 5.1219e-03, PNorm = 74.5017, GNorm = 0.1166, lr_0 = 6.8364e-04
Validation prc-auc = 0.369565
Epoch 230
Validation prc-auc = 0.373305
Epoch 231
Validation prc-auc = 0.375236
Epoch 232
Validation prc-auc = 0.384816
Epoch 233
Validation prc-auc = 0.384402
Epoch 234
Loss = 1.2455e-02, PNorm = 74.5720, GNorm = 0.2426, lr_0 = 6.7779e-04
Validation prc-auc = 0.380242
Epoch 235
Validation prc-auc = 0.378557
Epoch 236
Validation prc-auc = 0.378886
Epoch 237
Validation prc-auc = 0.377491
Epoch 238
Validation prc-auc = 0.411188
Epoch 239
Loss = 2.4890e-02, PNorm = 74.6314, GNorm = 0.3673, lr_0 = 6.7200e-04
Validation prc-auc = 0.410401
Epoch 240
Validation prc-auc = 0.414712
Epoch 241
Validation prc-auc = 0.413954
Epoch 242
Validation prc-auc = 0.413614
Epoch 243
Validation prc-auc = 0.406905
Epoch 244
Loss = 1.0082e-02, PNorm = 74.7079, GNorm = 0.0634, lr_0 = 6.6625e-04
Validation prc-auc = 0.402560
Epoch 245
Validation prc-auc = 0.403744
Epoch 246
Validation prc-auc = 0.412192
Epoch 247
Validation prc-auc = 0.408626
Epoch 248
Validation prc-auc = 0.416413
Epoch 249
Loss = 2.6978e-02, PNorm = 74.7735, GNorm = 1.5267, lr_0 = 6.6056e-04
Validation prc-auc = 0.413757
Epoch 250
Validation prc-auc = 0.418850
Epoch 251
Validation prc-auc = 0.397679
Epoch 252
Validation prc-auc = 0.402580
Epoch 253
Validation prc-auc = 0.364998
Epoch 254
Loss = 1.8422e-02, PNorm = 74.8239, GNorm = 0.6086, lr_0 = 6.5491e-04
Validation prc-auc = 0.364972
Epoch 255
Validation prc-auc = 0.355812
Epoch 256
Validation prc-auc = 0.349040
Epoch 257
Validation prc-auc = 0.344686
Epoch 258
Validation prc-auc = 0.335010
Epoch 259
Loss = 6.5049e-03, PNorm = 74.8963, GNorm = 0.1526, lr_0 = 6.4931e-04
Validation prc-auc = 0.321694
Epoch 260
Validation prc-auc = 0.312865
Epoch 261
Validation prc-auc = 0.311702
Epoch 262
Validation prc-auc = 0.322294
Epoch 263
Validation prc-auc = 0.323506
Epoch 264
Loss = 9.8324e-03, PNorm = 74.9709, GNorm = 0.0836, lr_0 = 6.4376e-04
Validation prc-auc = 0.375717
Epoch 265
Validation prc-auc = 0.372500
Epoch 266
Validation prc-auc = 0.405106
Epoch 267
Validation prc-auc = 0.405322
Epoch 268
Validation prc-auc = 0.398171
Epoch 269
Loss = 1.3078e-02, PNorm = 75.0474, GNorm = 0.8186, lr_0 = 6.3826e-04
Validation prc-auc = 0.399275
Epoch 270
Validation prc-auc = 0.407745
Epoch 271
Validation prc-auc = 0.404352
Epoch 272
Validation prc-auc = 0.411563
Epoch 273
Validation prc-auc = 0.410691
Epoch 274
Loss = 4.9073e-03, PNorm = 75.0895, GNorm = 0.0292, lr_0 = 6.3280e-04
Validation prc-auc = 0.411914
Epoch 275
Validation prc-auc = 0.407534
Epoch 276
Validation prc-auc = 0.397990
Epoch 277
Validation prc-auc = 0.399683
Epoch 278
Validation prc-auc = 0.394647
Epoch 279
Loss = 2.7846e-02, PNorm = 75.1304, GNorm = 0.7848, lr_0 = 6.2739e-04
Validation prc-auc = 0.394568
Epoch 280
Validation prc-auc = 0.391600
Epoch 281
Validation prc-auc = 0.388163
Epoch 282
Validation prc-auc = 0.384703
Epoch 283
Validation prc-auc = 0.375700
Epoch 284
Loss = 2.0413e-02, PNorm = 75.1777, GNorm = 0.5491, lr_0 = 6.2203e-04
Validation prc-auc = 0.360242
Epoch 285
Validation prc-auc = 0.355723
Epoch 286
Validation prc-auc = 0.356604
Epoch 287
Validation prc-auc = 0.355963
Epoch 288
Validation prc-auc = 0.356582
Epoch 289
Loss = 1.3153e-02, PNorm = 75.2273, GNorm = 0.0862, lr_0 = 6.1671e-04
Validation prc-auc = 0.356721
Epoch 290
Validation prc-auc = 0.360873
Epoch 291
Validation prc-auc = 0.373931
Epoch 292
Validation prc-auc = 0.377594
Epoch 293
Validation prc-auc = 0.382171
Epoch 294
Loss = 4.0019e-02, PNorm = 75.2739, GNorm = 0.4265, lr_0 = 6.1144e-04
Validation prc-auc = 0.310376
Epoch 295
Validation prc-auc = 0.411119
Epoch 296
Validation prc-auc = 0.406322
Epoch 297
Validation prc-auc = 0.377979
Epoch 298
Validation prc-auc = 0.390880
Epoch 299
Loss = 1.6551e-02, PNorm = 75.3427, GNorm = 0.7086, lr_0 = 6.0621e-04
Validation prc-auc = 0.398594
Model 0 best validation prc-auc = 0.481372 on epoch 1
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.403120
Ensemble test prc-auc = 0.403120
Fold 9
Splitting data with seed 9
Class sizes
sars_cov_two_cl_protease_active 0: 89.69%, 1: 10.31%
Total size = 485 | train size = 485 | val size = 157 | test size = 162
With class_balance, effective train size = 100
Building model 0
MoleculeModel(
  (sigmoid): Sigmoid()
  (encoder): MPN(
    (encoder): ModuleList(
      (0): MPNEncoder(
        (dropout_layer): Dropout(p=0.25, inplace=False)
        (act_func): ReLU()
        (W_i): Linear(in_features=147, out_features=1400, bias=False)
        (W_h): Linear(in_features=1400, out_features=1400, bias=False)
        (W_o): Linear(in_features=1533, out_features=1400, bias=True)
      )
    )
  )
  (ffn): Sequential(
    (0): Dropout(p=0.25, inplace=False)
    (1): Linear(in_features=1700, out_features=1400, bias=True)
    (2): ReLU()
    (3): Dropout(p=0.25, inplace=False)
    (4): Linear(in_features=1400, out_features=1, bias=True)
  )
)
Number of parameters = 6,696,201
Moving model to cuda
Epoch 0
Validation prc-auc = 0.447329
Epoch 1
Validation prc-auc = 0.452639
Epoch 2
Validation prc-auc = 0.447867
Epoch 3
Validation prc-auc = 0.437832
Epoch 4
Loss = 5.6027e-01, PNorm = 68.3988, GNorm = 3.4704, lr_0 = 6.5000e-04
Validation prc-auc = 0.353306
Epoch 5
Validation prc-auc = 0.338403
Epoch 6
Validation prc-auc = 0.419427
Epoch 7
Validation prc-auc = 0.490679
Epoch 8
Validation prc-auc = 0.466810
Epoch 9
Loss = 4.3736e-01, PNorm = 68.6057, GNorm = 3.5091, lr_0 = 9.9743e-04
Validation prc-auc = 0.481625
Epoch 10
Validation prc-auc = 0.494048
Epoch 11
Validation prc-auc = 0.450593
Epoch 12
Validation prc-auc = 0.444747
Epoch 13
Validation prc-auc = 0.434364
Epoch 14
Loss = 3.1810e-01, PNorm = 68.8343, GNorm = 1.6431, lr_0 = 9.8890e-04
Validation prc-auc = 0.466625
Epoch 15
Validation prc-auc = 0.453318
Epoch 16
Validation prc-auc = 0.430892
Epoch 17
Validation prc-auc = 0.379799
Epoch 18
Validation prc-auc = 0.360618
Epoch 19
Loss = 3.2851e-01, PNorm = 69.0009, GNorm = 1.7351, lr_0 = 9.8045e-04
Validation prc-auc = 0.346582
Epoch 20
Validation prc-auc = 0.384100
Epoch 21
Validation prc-auc = 0.399731
Epoch 22
Validation prc-auc = 0.442599
Epoch 23
Validation prc-auc = 0.469110
Epoch 24
Loss = 2.2693e-01, PNorm = 69.1290, GNorm = 2.2396, lr_0 = 9.7207e-04
Validation prc-auc = 0.469282
Epoch 25
Validation prc-auc = 0.471387
Epoch 26
Validation prc-auc = 0.451325
Epoch 27
Validation prc-auc = 0.461517
Epoch 28
Validation prc-auc = 0.423815
Epoch 29
Loss = 2.1678e-01, PNorm = 69.2444, GNorm = 1.5756, lr_0 = 9.6376e-04
Validation prc-auc = 0.390848
Epoch 30
Validation prc-auc = 0.358633
Epoch 31
Validation prc-auc = 0.346746
Epoch 32
Validation prc-auc = 0.358818
Epoch 33
Validation prc-auc = 0.389023
Epoch 34
Loss = 1.8720e-01, PNorm = 69.3603, GNorm = 1.7475, lr_0 = 9.5552e-04
Validation prc-auc = 0.407623
Epoch 35
Validation prc-auc = 0.417753
Epoch 36
Validation prc-auc = 0.417982
Epoch 37
Validation prc-auc = 0.410582
Epoch 38
Validation prc-auc = 0.434459
Epoch 39
Loss = 2.7543e-01, PNorm = 69.4752, GNorm = 1.9913, lr_0 = 9.4735e-04
Validation prc-auc = 0.425972
Epoch 40
Validation prc-auc = 0.409239
Epoch 41
Validation prc-auc = 0.408249
Epoch 42
Validation prc-auc = 0.448337
Epoch 43
Validation prc-auc = 0.468575
Epoch 44
Loss = 3.2030e-01, PNorm = 69.5961, GNorm = 2.4744, lr_0 = 9.3925e-04
Validation prc-auc = 0.466566
Epoch 45
Validation prc-auc = 0.466881
Epoch 46
Validation prc-auc = 0.454101
Epoch 47
Validation prc-auc = 0.400321
Epoch 48
Validation prc-auc = 0.396231
Epoch 49
Loss = 1.7173e-01, PNorm = 69.7266, GNorm = 1.0739, lr_0 = 9.3122e-04
Validation prc-auc = 0.404099
Epoch 50
Validation prc-auc = 0.405511
Epoch 51
Validation prc-auc = 0.407104
Epoch 52
Validation prc-auc = 0.430999
Epoch 53
Validation prc-auc = 0.457204
Epoch 54
Loss = 1.5842e-01, PNorm = 69.8690, GNorm = 1.8959, lr_0 = 9.2326e-04
Validation prc-auc = 0.409884
Epoch 55
Validation prc-auc = 0.411775
Epoch 56
Validation prc-auc = 0.448331
Epoch 57
Validation prc-auc = 0.428370
Epoch 58
Validation prc-auc = 0.364400
Epoch 59
Loss = 1.3650e-01, PNorm = 70.0184, GNorm = 1.9868, lr_0 = 9.1537e-04
Validation prc-auc = 0.347732
Epoch 60
Validation prc-auc = 0.339612
Epoch 61
Validation prc-auc = 0.327140
Epoch 62
Validation prc-auc = 0.325239
Epoch 63
Validation prc-auc = 0.349615
Epoch 64
Loss = 2.1334e-01, PNorm = 70.1498, GNorm = 1.0939, lr_0 = 9.0754e-04
Validation prc-auc = 0.368648
Epoch 65
Validation prc-auc = 0.380408
Epoch 66
Validation prc-auc = 0.384742
Epoch 67
Validation prc-auc = 0.370918
Epoch 68
Validation prc-auc = 0.353712
Epoch 69
Loss = 1.3327e-01, PNorm = 70.2854, GNorm = 1.2941, lr_0 = 8.9978e-04
Validation prc-auc = 0.365686
Epoch 70
Validation prc-auc = 0.366649
Epoch 71
Validation prc-auc = 0.414837
Epoch 72
Validation prc-auc = 0.418020
Epoch 73
Validation prc-auc = 0.430465
Epoch 74
Loss = 9.6877e-02, PNorm = 70.4280, GNorm = 1.0423, lr_0 = 8.9209e-04
Validation prc-auc = 0.442641
Epoch 75
Validation prc-auc = 0.437661
Epoch 76
Validation prc-auc = 0.425959
Epoch 77
Validation prc-auc = 0.357810
Epoch 78
Validation prc-auc = 0.356580
Epoch 79
Loss = 1.3531e-01, PNorm = 70.5818, GNorm = 3.0004, lr_0 = 8.8447e-04
Validation prc-auc = 0.367017
Epoch 80
Validation prc-auc = 0.370493
Epoch 81
Validation prc-auc = 0.371081
Epoch 82
Validation prc-auc = 0.379909
Epoch 83
Validation prc-auc = 0.373643
Epoch 84
Loss = 9.9574e-02, PNorm = 70.7319, GNorm = 1.8280, lr_0 = 8.7691e-04
Validation prc-auc = 0.427129
Epoch 85
Validation prc-auc = 0.424332
Epoch 86
Validation prc-auc = 0.396480
Epoch 87
Validation prc-auc = 0.331871
Epoch 88
Validation prc-auc = 0.315767
Epoch 89
Loss = 1.0762e-01, PNorm = 70.8927, GNorm = 1.6288, lr_0 = 8.6941e-04
Validation prc-auc = 0.296357
Epoch 90
Validation prc-auc = 0.345348
Epoch 91
Validation prc-auc = 0.358239
Epoch 92
Validation prc-auc = 0.415909
Epoch 93
Validation prc-auc = 0.363431
Epoch 94
Loss = 9.6807e-02, PNorm = 71.0726, GNorm = 0.8020, lr_0 = 8.6198e-04
Validation prc-auc = 0.374744
Epoch 95
Validation prc-auc = 0.383505
Epoch 96
Validation prc-auc = 0.390904
Epoch 97
Validation prc-auc = 0.439638
Epoch 98
Validation prc-auc = 0.432758
Epoch 99
Loss = 9.0326e-02, PNorm = 71.2429, GNorm = 1.3656, lr_0 = 8.5461e-04
Validation prc-auc = 0.431840
Epoch 100
Validation prc-auc = 0.431309
Epoch 101
Validation prc-auc = 0.462528
Epoch 102
Validation prc-auc = 0.456217
Epoch 103
Validation prc-auc = 0.438116
Epoch 104
Loss = 3.3619e-02, PNorm = 71.4074, GNorm = 0.5512, lr_0 = 8.4730e-04
Validation prc-auc = 0.439695
Epoch 105
Validation prc-auc = 0.431693
Epoch 106
Validation prc-auc = 0.430469
Epoch 107
Validation prc-auc = 0.445233
Epoch 108
Validation prc-auc = 0.479776
Epoch 109
Loss = 1.1055e-01, PNorm = 71.5704, GNorm = 1.2906, lr_0 = 8.4006e-04
Validation prc-auc = 0.480249
Epoch 110
Validation prc-auc = 0.480969
Epoch 111
Validation prc-auc = 0.498143
Epoch 112
Validation prc-auc = 0.497689
Epoch 113
Validation prc-auc = 0.499407
Epoch 114
Loss = 4.2492e-02, PNorm = 71.7766, GNorm = 0.5515, lr_0 = 8.3288e-04
Validation prc-auc = 0.500333
Epoch 115
Validation prc-auc = 0.501710
Epoch 116
Validation prc-auc = 0.499466
Epoch 117
Validation prc-auc = 0.476658
Epoch 118
Validation prc-auc = 0.464497
Epoch 119
Loss = 4.6774e-02, PNorm = 71.9813, GNorm = 1.3496, lr_0 = 8.2576e-04
Validation prc-auc = 0.464342
Epoch 120
Validation prc-auc = 0.443836
Epoch 121
Validation prc-auc = 0.447369
Epoch 122
Validation prc-auc = 0.459566
Epoch 123
Validation prc-auc = 0.429823
Epoch 124
Loss = 1.2444e-01, PNorm = 72.1883, GNorm = 3.4542, lr_0 = 8.1870e-04
Validation prc-auc = 0.424989
Epoch 125
Validation prc-auc = 0.426544
Epoch 126
Validation prc-auc = 0.422257
Epoch 127
Validation prc-auc = 0.432773
Epoch 128
Validation prc-auc = 0.437249
Epoch 129
Loss = 4.6895e-02, PNorm = 72.3683, GNorm = 0.1961, lr_0 = 8.1170e-04
Validation prc-auc = 0.430292
Epoch 130
Validation prc-auc = 0.409781
Epoch 131
Validation prc-auc = 0.378344
Epoch 132
Validation prc-auc = 0.457481
Epoch 133
Validation prc-auc = 0.451432
Epoch 134
Loss = 7.3799e-02, PNorm = 72.5863, GNorm = 1.6908, lr_0 = 8.0476e-04
Validation prc-auc = 0.462299
Epoch 135
Validation prc-auc = 0.475727
Epoch 136
Validation prc-auc = 0.482837
Epoch 137
Validation prc-auc = 0.482557
Epoch 138
Validation prc-auc = 0.469968
Epoch 139
Loss = 4.7322e-02, PNorm = 72.7593, GNorm = 0.3620, lr_0 = 7.9788e-04
Validation prc-auc = 0.464914
Epoch 140
Validation prc-auc = 0.454413
Epoch 141
Validation prc-auc = 0.447723
Epoch 142
Validation prc-auc = 0.410649
Epoch 143
Validation prc-auc = 0.399820
Epoch 144
Loss = 2.9955e-02, PNorm = 72.8991, GNorm = 0.5559, lr_0 = 7.9106e-04
Validation prc-auc = 0.404193
Epoch 145
Validation prc-auc = 0.392602
Epoch 146
Validation prc-auc = 0.390827
Epoch 147
Validation prc-auc = 0.427743
Epoch 148
Validation prc-auc = 0.423063
Epoch 149
Loss = 4.2248e-02, PNorm = 73.0330, GNorm = 0.4385, lr_0 = 7.8430e-04
Validation prc-auc = 0.423219
Epoch 150
Validation prc-auc = 0.394237
Epoch 151
Validation prc-auc = 0.386797
Epoch 152
Validation prc-auc = 0.379093
Epoch 153
Validation prc-auc = 0.400782
Epoch 154
Loss = 3.4168e-02, PNorm = 73.1581, GNorm = 0.0677, lr_0 = 7.7759e-04
Validation prc-auc = 0.401918
Epoch 155
Validation prc-auc = 0.394186
Epoch 156
Validation prc-auc = 0.394542
Epoch 157
Validation prc-auc = 0.396305
Epoch 158
Validation prc-auc = 0.406422
Epoch 159
Loss = 2.2791e-02, PNorm = 73.2590, GNorm = 0.5960, lr_0 = 7.7095e-04
Validation prc-auc = 0.407672
Epoch 160
Validation prc-auc = 0.415793
Epoch 161
Validation prc-auc = 0.417403
Epoch 162
Validation prc-auc = 0.428459
Epoch 163
Validation prc-auc = 0.354392
Epoch 164
Loss = 2.6850e-02, PNorm = 73.3524, GNorm = 0.3031, lr_0 = 7.6436e-04
Validation prc-auc = 0.358208
Epoch 165
Validation prc-auc = 0.359348
Epoch 166
Validation prc-auc = 0.355168
Epoch 167
Validation prc-auc = 0.352866
Epoch 168
Validation prc-auc = 0.353621
Epoch 169
Loss = 4.3887e-02, PNorm = 73.4454, GNorm = 0.9010, lr_0 = 7.5782e-04
Validation prc-auc = 0.359598
Epoch 170
Validation prc-auc = 0.364429
Epoch 171
Validation prc-auc = 0.362552
Epoch 172
Validation prc-auc = 0.359110
Epoch 173
Validation prc-auc = 0.359989
Epoch 174
Loss = 1.0362e-02, PNorm = 73.5503, GNorm = 0.1577, lr_0 = 7.5134e-04
Validation prc-auc = 0.353963
Epoch 175
Validation prc-auc = 0.427799
Epoch 176
Validation prc-auc = 0.424027
Epoch 177
Validation prc-auc = 0.420673
Epoch 178
Validation prc-auc = 0.414641
Epoch 179
Loss = 2.8350e-02, PNorm = 73.6544, GNorm = 0.5835, lr_0 = 7.4492e-04
Validation prc-auc = 0.415051
Epoch 180
Validation prc-auc = 0.380504
Epoch 181
Validation prc-auc = 0.334965
Epoch 182
Validation prc-auc = 0.335914
Epoch 183
Validation prc-auc = 0.332423
Epoch 184
Loss = 2.8851e-02, PNorm = 73.7636, GNorm = 1.3345, lr_0 = 7.3855e-04
Validation prc-auc = 0.334914
Epoch 185
Validation prc-auc = 0.338765
Epoch 186
Validation prc-auc = 0.318875
Epoch 187
Validation prc-auc = 0.324581
Epoch 188
Validation prc-auc = 0.323990
Epoch 189
Loss = 2.2147e-02, PNorm = 73.9052, GNorm = 0.4573, lr_0 = 7.3224e-04
Validation prc-auc = 0.383158
Epoch 190
Validation prc-auc = 0.417743
Epoch 191
Validation prc-auc = 0.406361
Epoch 192
Validation prc-auc = 0.397935
Epoch 193
Validation prc-auc = 0.398631
Epoch 194
Loss = 1.2414e-02, PNorm = 74.0380, GNorm = 0.2174, lr_0 = 7.2598e-04
Validation prc-auc = 0.396913
Epoch 195
Validation prc-auc = 0.398228
Epoch 196
Validation prc-auc = 0.406804
Epoch 197
Validation prc-auc = 0.394008
Epoch 198
Validation prc-auc = 0.401092
Epoch 199
Loss = 1.5881e-02, PNorm = 74.1361, GNorm = 0.1495, lr_0 = 7.1977e-04
Validation prc-auc = 0.395946
Epoch 200
Validation prc-auc = 0.395549
Epoch 201
Validation prc-auc = 0.408668
Epoch 202
Validation prc-auc = 0.428790
Epoch 203
Validation prc-auc = 0.430785
Epoch 204
Loss = 1.5267e-02, PNorm = 74.2328, GNorm = 0.4667, lr_0 = 7.1362e-04
Validation prc-auc = 0.435163
Epoch 205
Validation prc-auc = 0.435471
Epoch 206
Validation prc-auc = 0.444948
Epoch 207
Validation prc-auc = 0.408574
Epoch 208
Validation prc-auc = 0.356635
Epoch 209
Loss = 1.4142e-02, PNorm = 74.3442, GNorm = 0.1131, lr_0 = 7.0752e-04
Validation prc-auc = 0.350439
Epoch 210
Validation prc-auc = 0.350223
Epoch 211
Validation prc-auc = 0.394062
Epoch 212
Validation prc-auc = 0.385057
Epoch 213
Validation prc-auc = 0.379261
Epoch 214
Loss = 3.0008e-02, PNorm = 74.4483, GNorm = 0.2599, lr_0 = 7.0147e-04
Validation prc-auc = 0.377512
Epoch 215
Validation prc-auc = 0.376385
Epoch 216
Validation prc-auc = 0.403995
Epoch 217
Validation prc-auc = 0.405898
Epoch 218
Validation prc-auc = 0.407622
Epoch 219
Loss = 5.7346e-03, PNorm = 74.5157, GNorm = 0.1730, lr_0 = 6.9548e-04
Validation prc-auc = 0.403567
Epoch 220
Validation prc-auc = 0.402848
Epoch 221
Validation prc-auc = 0.405694
Epoch 222
Validation prc-auc = 0.405265
Epoch 223
Validation prc-auc = 0.408027
Epoch 224
Loss = 7.5858e-03, PNorm = 74.5663, GNorm = 0.0584, lr_0 = 6.8953e-04
Validation prc-auc = 0.403146
Epoch 225
Validation prc-auc = 0.399031
Epoch 226
Validation prc-auc = 0.396511
Epoch 227
Validation prc-auc = 0.396786
Epoch 228
Validation prc-auc = 0.394255
Epoch 229
Loss = 1.4399e-02, PNorm = 74.6039, GNorm = 0.2731, lr_0 = 6.8364e-04
Validation prc-auc = 0.384327
Epoch 230
Validation prc-auc = 0.385718
Epoch 231
Validation prc-auc = 0.387426
Epoch 232
Validation prc-auc = 0.388201
Epoch 233
Validation prc-auc = 0.387991
Epoch 234
Loss = 8.1493e-03, PNorm = 74.6548, GNorm = 0.1371, lr_0 = 6.7779e-04
Validation prc-auc = 0.387281
Epoch 235
Validation prc-auc = 0.381727
Epoch 236
Validation prc-auc = 0.382561
Epoch 237
Validation prc-auc = 0.377318
Epoch 238
Validation prc-auc = 0.376693
Epoch 239
Loss = 4.5167e-03, PNorm = 74.7161, GNorm = 0.1264, lr_0 = 6.7200e-04
Validation prc-auc = 0.374328
Epoch 240
Validation prc-auc = 0.367464
Epoch 241
Validation prc-auc = 0.366160
Epoch 242
Validation prc-auc = 0.365780
Epoch 243
Validation prc-auc = 0.359955
Epoch 244
Loss = 2.0591e-03, PNorm = 74.7732, GNorm = 0.0888, lr_0 = 6.6625e-04
Validation prc-auc = 0.358055
Epoch 245
Validation prc-auc = 0.347428
Epoch 246
Validation prc-auc = 0.376281
Epoch 247
Validation prc-auc = 0.385419
Epoch 248
Validation prc-auc = 0.400317
Epoch 249
Loss = 3.8455e-03, PNorm = 74.8272, GNorm = 0.0693, lr_0 = 6.6056e-04
Validation prc-auc = 0.417042
Epoch 250
Validation prc-auc = 0.406057
Epoch 251
Validation prc-auc = 0.410553
Epoch 252
Validation prc-auc = 0.398353
Epoch 253
Validation prc-auc = 0.397714
Epoch 254
Loss = 5.7162e-02, PNorm = 74.8788, GNorm = 1.4052, lr_0 = 6.5491e-04
Validation prc-auc = 0.412447
Epoch 255
Validation prc-auc = 0.411278
Epoch 256
Validation prc-auc = 0.415044
Epoch 257
Validation prc-auc = 0.416100
Epoch 258
Validation prc-auc = 0.423088
Epoch 259
Loss = 2.4775e-03, PNorm = 74.9673, GNorm = 0.0750, lr_0 = 6.4931e-04
Validation prc-auc = 0.407903
Epoch 260
Validation prc-auc = 0.406960
Epoch 261
Validation prc-auc = 0.424151
Epoch 262
Validation prc-auc = 0.416372
Epoch 263
Validation prc-auc = 0.411356
Epoch 264
Loss = 9.0728e-03, PNorm = 75.0422, GNorm = 0.1699, lr_0 = 6.4376e-04
Validation prc-auc = 0.405324
Epoch 265
Validation prc-auc = 0.401123
Epoch 266
Validation prc-auc = 0.377317
Epoch 267
Validation prc-auc = 0.367535
Epoch 268
Validation prc-auc = 0.369552
Epoch 269
Loss = 1.2784e-02, PNorm = 75.1156, GNorm = 0.6619, lr_0 = 6.3826e-04
Validation prc-auc = 0.374174
Epoch 270
Validation prc-auc = 0.377956
Epoch 271
Validation prc-auc = 0.387027
Epoch 272
Validation prc-auc = 0.392234
Epoch 273
Validation prc-auc = 0.380740
Epoch 274
Loss = 7.5142e-03, PNorm = 75.2071, GNorm = 0.3315, lr_0 = 6.3280e-04
Validation prc-auc = 0.378801
Epoch 275
Validation prc-auc = 0.380755
Epoch 276
Validation prc-auc = 0.379057
Epoch 277
Validation prc-auc = 0.396079
Epoch 278
Validation prc-auc = 0.397285
Epoch 279
Loss = 7.4789e-03, PNorm = 75.2844, GNorm = 0.2273, lr_0 = 6.2739e-04
Validation prc-auc = 0.405907
Epoch 280
Validation prc-auc = 0.405905
Epoch 281
Validation prc-auc = 0.383147
Epoch 282
Validation prc-auc = 0.334173
Epoch 283
Validation prc-auc = 0.345163
Epoch 284
Loss = 1.6655e-02, PNorm = 75.4126, GNorm = 0.6433, lr_0 = 6.2203e-04
Validation prc-auc = 0.366664
Epoch 285
Validation prc-auc = 0.374367
Epoch 286
Validation prc-auc = 0.380216
Epoch 287
Validation prc-auc = 0.410164
Epoch 288
Validation prc-auc = 0.419528
Epoch 289
Loss = 6.0723e-03, PNorm = 75.5835, GNorm = 0.2276, lr_0 = 6.1671e-04
Validation prc-auc = 0.423368
Epoch 290
Validation prc-auc = 0.425439
Epoch 291
Validation prc-auc = 0.428241
Epoch 292
Validation prc-auc = 0.427346
Epoch 293
Validation prc-auc = 0.429298
Epoch 294
Loss = 6.5577e-03, PNorm = 75.7108, GNorm = 0.2434, lr_0 = 6.1144e-04
Validation prc-auc = 0.433715
Epoch 295
Validation prc-auc = 0.434034
Epoch 296
Validation prc-auc = 0.431252
Epoch 297
Validation prc-auc = 0.431841
Epoch 298
Validation prc-auc = 0.439278
Epoch 299
Loss = 5.8383e-03, PNorm = 75.7957, GNorm = 0.1912, lr_0 = 6.0621e-04
Validation prc-auc = 0.438393
Model 0 best validation prc-auc = 0.501710 on epoch 115
Loading pretrained parameter "encoder.encoder.0.cached_zero_vector".
Loading pretrained parameter "encoder.encoder.0.W_i.weight".
Loading pretrained parameter "encoder.encoder.0.W_h.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.weight".
Loading pretrained parameter "encoder.encoder.0.W_o.bias".
Loading pretrained parameter "ffn.1.weight".
Loading pretrained parameter "ffn.1.bias".
Loading pretrained parameter "ffn.4.weight".
Loading pretrained parameter "ffn.4.bias".
Moving model to cuda
Model 0 test prc-auc = 0.525779
Ensemble test prc-auc = 0.525779
10-fold cross validation
	Seed 0 ==> test prc-auc = 0.297343
	Seed 1 ==> test prc-auc = 0.587317
	Seed 2 ==> test prc-auc = 0.481311
	Seed 3 ==> test prc-auc = 0.584351
	Seed 4 ==> test prc-auc = 0.398338
	Seed 5 ==> test prc-auc = 0.522711
	Seed 6 ==> test prc-auc = 0.490704
	Seed 7 ==> test prc-auc = 0.461383
	Seed 8 ==> test prc-auc = 0.403120
	Seed 9 ==> test prc-auc = 0.525779
Overall test prc-auc = 0.475236 +/- 0.085150
Elapsed time = 0:10:11
